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authorKarl Berry <karl@freefriends.org>2022-03-12 20:32:53 +0000
committerKarl Berry <karl@freefriends.org>2022-03-12 20:32:53 +0000
commitfa397b3cb5be4c244c628f9afde3d88a1302a3fe (patch)
tree3bb4cf0fb5a589926667569463072217135c1f78
parentdf57333a15353ed7a8a5754080d95e07bd8cf878 (diff)
chemmacros (12mar22)
git-svn-id: svn://tug.org/texlive/trunk@62655 c570f23f-e606-0410-a88d-b1316a301751
Diffstat
-rw-r--r--Master/texmf-dist/doc/latex/chemmacros/HISTORY4
-rw-r--r--Master/texmf-dist/doc/latex/chemmacros/README4
-rw-r--r--Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.pdfbin1018644 -> 1002812 bytes
-rw-r--r--Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.tex318
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros-2015-02-08.sty4112
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros-2020-03-07.sty268
-rw-r--r--Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty16
7 files changed, 4560 insertions, 162 deletions
diff --git a/Master/texmf-dist/doc/latex/chemmacros/HISTORY b/Master/texmf-dist/doc/latex/chemmacros/HISTORY
index b746778d8b7..82de8871c4e 100644
--- a/Master/texmf-dist/doc/latex/chemmacros/HISTORY
+++ b/Master/texmf-dist/doc/latex/chemmacros/HISTORY
@@ -451,3 +451,7 @@ Version history
- re-write translations module giving keys per
language rather than vice versa
- fix issue with phases/sub=true (issue #49)
+2022/03/12 - version 6.2a - use LaTeX's release mechanism and provide v4 and
+ v5
+ - fix small but annoying bug in the reactions
+ module
diff --git a/Master/texmf-dist/doc/latex/chemmacros/README b/Master/texmf-dist/doc/latex/chemmacros/README
index 303cc4f8548..8cc7a9b8ea8 100644
--- a/Master/texmf-dist/doc/latex/chemmacros/README
+++ b/Master/texmf-dist/doc/latex/chemmacros/README
@@ -1,5 +1,5 @@
--------------------------------------------------------------------------
-the CHEMMACROS package v6.2 2022/03/05
+the CHEMMACROS package v6.2a 2022/03/12
comprehensive support for typesetting chemistry documents
@@ -25,6 +25,8 @@ The Current Maintainers of this work are Clemens Niederberger and Sonja K.
The chemmacros package consists of the following files
== STYLE FILES ==
chemmacros.sty
+ chemmacros-2015-02-08.sty
+ chemmacros-2020-03-07.sty
== DOCUMENTATION FILES ==
chemmacros-manual.tex
chemmacros-manual.pdf
diff --git a/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.pdf b/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.pdf
index 8e18c209357..6ecf64a6eb0 100644
--- a/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.pdf
+++ b/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.tex b/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.tex
index 08954ccb2f3..f685451e11f 100644
--- a/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.tex
+++ b/Master/texmf-dist/doc/latex/chemmacros/chemmacros-manual.tex
@@ -1,5 +1,5 @@
% --------------------------------------------------------------------------
-% the CHEMMACROS package v6.2 2022/03/05
+% the CHEMMACROS package v6.2a 2022/03/12
%
% comprehensive support for typesetting chemistry documents
%
@@ -212,9 +212,9 @@ groups:
Prior to v5.0 \chemmacros\ had quite a number of load-time options.
\chemmacros\ v6.0 has only two:
\begin{options}
- \keybool{minimal}\Default{false}
+ \keybool{minimal}\Initial{false}
Loads \chemmacros\ with the basic preset of modules.
- \keyval{modules}{comma separated list of module names}\Default
+ \keyval{modules}{comma separated list of module names}\Initial
When \option{minimal} is used this option allows to load additional
modules.
\end{options}
@@ -229,18 +229,18 @@ command
When an option is described then in the left margin the module the option
belongs to is denoted. This looks something like this:
\begin{options}
- \keyval{option}{value}\Module{module}\Default
+ \keyval{option}{value}\Module{module}\Initial
Description of \option{option}. The module is printed in the left margin.
The default value to the right is the setting the option has when
\chemmacros\ is loaded. This can be an explicit setting but the option
can also be empty.
- \keychoice{choice-option}{list,of,\default{choices}}\Module{module}\Default{list}
+ \keychoice{choice-option}{list,of,\default{choices}}\Module{module}\Initial{list}
Description of \option{choice-option}. A choice option can only be used
with a predefined list of values. If one of the values is underlined it
means that the option can be used without value in which case the
underlined value is chosen. If no value is underlined then a value
\emph{has} to be given by the user.
- \keybool{boolean-option}\Module{module}\Default{true}
+ \keybool{boolean-option}\Module{module}\Initial{true}
Description of \option{boolean-option}. A boolean option is a choice
option with exactly the two values \code{true} and \code{false}. If the
option is called without value then the underlined value is chosen (which
@@ -341,15 +341,15 @@ Easy representation of \pH, \pKa \ldots
There is one option which changes the style the \p{} is typeset, other options
allow to change the subscript of the constants:
\begin{options}
- \keychoice{p-style}{italics,slanted,upright}\Module{acid-base}\Default{upright}
+ \keychoice{p-style}{italics,slanted,upright}\Module{acid-base}\Initial{upright}
Set the style of the \p{} operator.
- \keyval{K-acid}{text}\Module{acid-base}\Default{\cs{ChemTranslate}\Marg{K-acid}}
+ \keyval{K-acid}{text}\Module{acid-base}\Initial{\cs{ChemTranslate}\Marg{K-acid}}
The subscript to \cs{Ka} and \cs{pKa}.
- \keyval{K-base}{text}\Module{acid-base}\Default{\cs{ChemTranslate}\Marg{K-base}}
+ \keyval{K-base}{text}\Module{acid-base}\Initial{\cs{ChemTranslate}\Marg{K-base}}
The subscript to \cs{Kb} and \cs{pKb}.
- \keyval{K-water}{text}\Module{acid-base}\Default{\cs{ChemTranslate}\Marg{K-water}}
+ \keyval{K-water}{text}\Module{acid-base}\Initial{\cs{ChemTranslate}\Marg{K-water}}
The subscript to \cs{Kw}.
- \keyval{eq-constant}{text}\Module{acid-base}\Default{K}
+ \keyval{eq-constant}{text}\Module{acid-base}\Initial{K}
The\sinceversion{5.4} symbol of the constants.
\end{options}
\begin{example}
@@ -421,7 +421,7 @@ The \chemmodule{charges} module loads the module \chemmodule{formula}.
\subsection{Ion Charges}\label{sec:ion-charges}
Simple displaying of (real) charges. It is worth noting that these commands
-really are relicts from a time when \chemmacros\ tried hard to be compliant
+really are relics from a time when \chemmacros\ tried hard to be compliant
with \pkg{mhchem} and \chemformula\ didn't exist, yet. \textbf{They are still
provided for backwards compatibility but \emph{my recommendation is to use}
\cs{ch} (see the documentation of the \chemformula\
@@ -465,16 +465,16 @@ section~\vref{sec:redox-module}) or with the \pkg{chemfig} package:
\subsection{Charge Options}
\begin{options}
- \keychoice{circled}{formal,\default{all},none}\Module{charges}\Default{formal}
+ \keychoice{circled}{formal,\default{all},none}\Module{charges}\Initial{formal}
\chemmacros\ uses two different kinds of charges which indicate the usage
of real ($+/-$) and formal (\fplus/\fminus) charges. The option
\code{formal} distinguishes between them, option \code{none} displays them
all without circle, option \code{all} circles all.
- \keychoice{circletype}{chem,math}\Module{charges}\Default{chem}
+ \keychoice{circletype}{chem,math}\Module{charges}\Initial{chem}
This option switches between two kinds of circled charge symbols:
\cs{fplus} \fplus/\cs{fminus} \fminus\ (\code{chem}) and
\verbcode+$\oplus$+ $\oplus$/\verbcode+$\ominus$+ $\ominus$ (\code{math}).
- \keyval{partial-format}{\LaTeX\ code}\Module{charges}\Default{\cs*{tiny}}
+ \keyval{partial-format}{\LaTeX\ code}\Module{charges}\Initial{\cs*{tiny}}
Code which formats the macros defined with \cs{NewChemPartialCharge} (see
section~\ref{sec:own-charge-macros}).
\end{options}
@@ -581,18 +581,18 @@ and \cs*{textsuperscript} instead of \sym{\textasciicircum} without
Prints\sinceversion{5.3} a prime character in superscript position. It is
defined as \verbcode+\ensuremath{{}^{\prime}}+.
\command{nonbreakinghyphen}
- Prints\sinceversion{5.8c} a hyphen which doesn't allow a linebreak after
+ Prints\sinceversion{5.8c} a hyphen which doesn't allow a line-break after
it. It is defined as \verbcode+\mbox{-}\nobreak\hspace{0pt}+.
\end{commands}
The spaces inserted by \sym{-} and \sym{\textbar} can be
customized.
\begin{options}
- \keyval{hyphen-pre-space}{dim}\Module{nomenclature}\Default{.01em}
+ \keyval{hyphen-pre-space}{dim}\Module{nomenclature}\Initial{.01em}
Set the space that is inserted before the hyphen set with \sym{-}.
- \keyval{hyphen-post-space}{dim}\Module{nomenclature}\Default{-.03em}
+ \keyval{hyphen-post-space}{dim}\Module{nomenclature}\Initial{-.03em}
Set the space that is inserted after the hyphen set with \sym{-}.
- \keyval{break-space}{dim}\Module{nomenclature}\Default{.01em}
+ \keyval{break-space}{dim}\Module{nomenclature}\Initial{.01em}
Set the space inserted by \sym{\textbar}.
\end{options}
@@ -607,7 +607,7 @@ a number of the naming commands have very general names: \cs{meta}, \cs{D},
defines both \cs{D} and \cs{E}, for example). In order to give you control
which commands are defined in which way, there is the option \option{iupac}:
\begin{options}
- \keychoice{iupac}{auto,restricted,strict}\Module{nomenclature}\Default{auto}
+ \keychoice{iupac}{auto,restricted,strict}\Module{nomenclature}\Initial{auto}
Take care of how \ac{iupac} naming commands are defined.
\end{options}
It has three modes:
@@ -734,21 +734,21 @@ Both these commands and the entgegen/zusammen descriptors get a small
additional amount of kerning after the closing parenthesis. This amount can
be changed through the following option:
\begin{options}
- \keyval{cip-kern}{dim}\Module{nomenclature}\Default{.075em}
+ \keyval{cip-kern}{dim}\Module{nomenclature}\Initial{.075em}
Set the amount of kerning after the closing parenthesis.
\end{options}
The entries typeset by and implemented with \cs{cip} can be customized
further:
\begin{options}
- \keyval{cip-outer-format}{format}\Default{\cs*{upshape}}
+ \keyval{cip-outer-format}{format}\Initial{\cs*{upshape}}
\sinceversion{5.8}The format of parentheses and commas typeset by
\cs{cip}.
- \keyval{cip-inner-format}{format}\Default{\cs*{itshape}}
+ \keyval{cip-inner-format}{format}\Initial{\cs*{itshape}}
\sinceversion{5.8}The format of the entries in \cs{cip}. This format
works additive to the outer format.
- \keyval{cip-number-format}{format}\Default{\cs*{upshape}}
+ \keyval{cip-number-format}{format}\Initial{\cs*{upshape}}
\changedversion{6.0}The format of numbers in \cs{cip}. This format works
- additive to the outer format and is applied to arabic figures only.
+ additive to the outer format and is applied to Arabic figures only.
\end{options}
\subsection{Fischer}
@@ -813,14 +813,14 @@ Although these commands are provided I like to cite
Two options allow customization:
\begin{options}
- \keychoice{bridge-number}{sub,super}\Module{nomenclature}\Default{sub}
+ \keychoice{bridge-number}{sub,super}\Module{nomenclature}\Initial{sub}
Appends the number as a subscript or superscript, depending on the choice.
The \ac{iupac} recommendation is the subscript~\cite{iupac:redbook}.
- \keybool{coord-use-hyphen}\Module{nomenclature}\Default{true}
+ \keybool{coord-use-hyphen}\Module{nomenclature}\Initial{true}
Append a hyphen to \cs{hapto}, \cs{dento} and \cs{bridge} or don't.
\end{options}
-The default behaviour\sinceversion{5.8} of \cs{hapto} and \cs{dento} has
+The default behavior\sinceversion{5.8} of \cs{hapto} and \cs{dento} has
changed with version~5.8 to follow \ac{iupac} recommendations.
\subsection{Examples}
@@ -898,7 +898,7 @@ existing ones:
\subsection{Latin Phrases}
-\chemmacros\ provides a command for typesetting latin phrases:
+\chemmacros\ provides a command for typesetting Latin phrases:
\begin{commands}
\command{latin}[\oarg{options}\marg{phrase}]
Typesets \meta{phrase} according to the option \option{format} described
@@ -914,22 +914,22 @@ will \emph{not} define its own \cs{latin}.
The last three commands mentioned above are defined through
\begin{commands}
\command{NewChemLatin}[\marg{cs}\marg{phrase}]
- Define a new latin phrase. Gives an error if \meta{cs} already exists.
+ Define a new Latin phrase. Gives an error if \meta{cs} already exists.
\command{DeclareChemLatin}[\marg{cs}\marg{phrase}]
- Define a new latin phrase. Silently redefined existing macros.
+ Define a new Latin phrase. Silently redefined existing macros.
\command{RenewChemLatin}[\marg{cs}\marg{phrase}]
- Redefine an existing latin phrase. Gives an error if \meta{cs} doesn't
+ Redefine an existing Latin phrase. Gives an error if \meta{cs} doesn't
exist.
\command{ProvideChemLatin}[\marg{cs}\marg{phrase}]
- Define a new latin phrase only if \meta{cs} doesn't exist.
+ Define a new Latin phrase only if \meta{cs} doesn't exist.
\end{commands}
\begin{example}[side-by-side]
\NewChemLatin\ltn{latin text}\ltn
\end{example}
You can change the appearance with this option:
\begin{options}
- \keyval{format}{definition}\Module{nomenclature}\Default{\cs*{emph}}
- \changedversion{5.7}Sets the format for the latin phrases.
+ \keyval{format}{definition}\Module{nomenclature}\Initial{\cs*{emph}}
+ \changedversion{5.7}Sets the format for the Latin phrases.
\end{options}
\section{The \chemmodule*{particles} Module}\label{sec:particles-module}
@@ -952,10 +952,10 @@ details are explained in section~\vref{sec:defin-own-part}.
The macros \cs{Nuc} and \cs{ba} are special: they have an optional argument
for the following options:
\begin{options}
- \keychoice{elpair}{dots,dash,false}\Module{particles}\Default{false}
+ \keychoice{elpair}{dots,dash,false}\Module{particles}\Initial{false}
Determine how the electron pair of the nucleophiles is displayed. The
electron pair is drawn using \chemformula's \cs{chlewis} macro.
- \keyval{space}{dim}\Module{particles}\Default{.1em}
+ \keyval{space}{dim}\Module{particles}\Initial{.1em}
Sets\sinceversion{5.3} the space that is inserted between the electron
pair and the negative charge sign.
\end{options}
@@ -1034,7 +1034,7 @@ A macro defined this way will have an optional argument for the
\section{The \chemmodule*{phases} Module}\label{sec:phases-module}
-The \chemmodule{phases} module loads the \chemmodule{formula} modul.
+The \chemmodule{phases} module loads the \chemmodule{formula} module.
\subsection{Basics}
@@ -1059,9 +1059,9 @@ might want to put it as a subscript which is also very common.
There are two options to customize the output:
\begin{options}
- \keychoice{pos}{side,sub}\Module{phases}\Default{side}
+ \keychoice{pos}{side,sub}\Module{phases}\Initial{side}
Switch the position of the phase indicator.
- \keyval{space}{dim}\Module{phases}\Default{.1333em}
+ \keyval{space}{dim}\Module{phases}\Initial{.1333em}
Change the default spacing between compound a phase indicator if
\keyis{pos}{side}. A \TeX\ dimension.
\end{options}
@@ -1175,7 +1175,7 @@ they like.
this is done with the following general option:
\begin{options}
- \keyval{formula}{method}\Default{chemformula}
+ \keyval{formula}{method}\Initial{chemformula}
This\sinceversion{5.1} option let's you choose how chemical formulas are
typeset. Available methods are
\begin{itemize}
@@ -1372,10 +1372,10 @@ the \pkg{elements} package.
There are options which allow you to determine how the isotope is printed:
\begin{options}
- \keychoice{format}{super,side}\Module{isotopes}\Default{super}
+ \keychoice{format}{super,side}\Module{isotopes}\Initial{super}
Either print the isotope number as superscript or to the right of the
element symbol.
- \keyval{side-connect}{input}\Module{isotopes}\Default{-}
+ \keyval{side-connect}{input}\Module{isotopes}\Initial{-}
Determine what is printed between the element symbol and the isotope
number if \keyis{format}{side}.
\end{options}
@@ -1444,15 +1444,15 @@ projections. It loads the \chemmodule{tikz} module.
Several options allow customization:
\begin{options}
- \keyval{angle}{angle}\Module{newman}\Default{0}
+ \keyval{angle}{angle}\Module{newman}\Initial{0}
Default angle.
- \keyval{scale}{factor}\Module{newman}\Default{1}
+ \keyval{scale}{factor}\Module{newman}\Initial{1}
Scale the whole projection by factor \meta{factor}.
- \keyval{ring}{tikz}\Module{newman}\Default
+ \keyval{ring}{tikz}\Module{newman}\Initial
Customize the ring with \TikZ\ keys.
- \keyval{atoms}{tikz}\Module{newman}\Default
+ \keyval{atoms}{tikz}\Module{newman}\Initial
Customize the nodes within which the atoms are set with \TikZ\ keys.
- \keyval{back-atoms}{tikz}\Module{newman}\Default
+ \keyval{back-atoms}{tikz}\Module{newman}\Initial
Explicitly customize the nodes of the back atoms with \TikZ\ keys.
\end{options}
@@ -1498,16 +1498,16 @@ There are the following types available for \meta{type}:
Depending on the type you have different options to modify the orbitals:
\begin{options}
- \keychoice{phase}{+,-}\Module{orbital}\Default{+}
+ \keychoice{phase}{+,-}\Module{orbital}\Initial{+}
changes the phase of the orbital (all types)
- \keyval{scale}{factor}\Module{orbital}\Default{1}
+ \keyval{scale}{factor}\Module{orbital}\Initial{1}
changes the size of the orbital (all types)
- \keyval{color}{color}\Module{orbital}\Default{black}
+ \keyval{color}{color}\Module{orbital}\Initial{black}
changes the color of the orbital (all types)
- \keyval{angle}{angle}\Module{orbital}\Default{0}
+ \keyval{angle}{angle}\Module{orbital}\Initial{0}
rotates the orbitals with a p contribution counter clockwise (all types
except \code{s})
- \keybool{half}\Module{orbital}\Default{false}
+ \keybool{half}\Module{orbital}\Initial{false}
displays only half an orbital (only \code{p})
\end{options}
@@ -1520,7 +1520,7 @@ Depending on the type you have different options to modify the orbitals:
\orbital[angle=135,scale=1.5]{p} \orbital[half]{p}
\end{example}
-Additionally there are two options, with which the \TikZ\ behaviour can be
+Additionally there are two options, with which the \TikZ\ behavior can be
changed.
\begin{options}
\keybool{overlay}\Module{orbital}
@@ -1612,14 +1612,14 @@ implements the following macro based on the same idea:
node}\marg{closing node}]
The value of \meta{depth} is the same as \meta{height} unless it is
specified explicitly. \meta{opening node} and \meta{closing node} are the
- names of \TikZ' nodes where the delimites are placed.
+ names of \TikZ' nodes where the delimiters are placed.
\end{commands}
\begin{options}
- \keychoice{delimiters}{\Marg{\meta{left}\meta{right}}}\Module{polymers}\Default{[]}
+ \keychoice{delimiters}{\Marg{\meta{left}\meta{right}}}\Module{polymers}\Initial{[]}
This option demands two tokens as argument, the first being the opening
brace, the second the closing brace. A dot (\code{.}) denotes an empty
delimiter.
- \keyval{subscript}{subscript}\Module{polymers}\Default{\$n\$}
+ \keyval{subscript}{subscript}\Module{polymers}\Initial{\$n\$}
Subscript to the right delimiter.
\keyval{superscript}{superscript}\Module{polymers}
Superscript to the right delimiter.
@@ -1712,11 +1712,11 @@ If you want to change the layout of the counter tags, you can use
\end{commands}
or use the following options:
\begin{options}
- \keyval{tag-open}{left delimiter}\Module{reactions}\Default{\{}
+ \keyval{tag-open}{left delimiter}\Module{reactions}\Initial{\cs*{\{}}
\sinceversion{5.6}The left delimiter.
- \keyval{tag-close}{right delimiter}\Module{reactions}\Default{\}}
+ \keyval{tag-close}{right delimiter}\Module{reactions}\Initial{\cs*{\}}}
\sinceversion{5.6}The right delimiter.
- \keyval{before-tag}{format}\Module{reactions}\Default
+ \keyval{before-tag}{format}\Module{reactions}\Initial
\sinceversion{5.6}Code inserted before the tags.
\end{options}
@@ -1734,7 +1734,7 @@ or use the following options:
You\sinceversion{6.1} can also make reactions share a counter with math
equations (by using the \code{equation} counter).
\begin{options}
- \keybool{own-counter}\Module{reactions}\Default{true}
+ \keybool{own-counter}\Module{reactions}\Initial{true}
If set to false the reaction environments will use the \code{equation}
counter instead of the \code{reaction} counter.
\end{options}
@@ -1755,15 +1755,21 @@ or \pkg{fancyref}~\cite{pkg:fancyref} and have set \keyis{own-counter}{true}
the \env{reaction} counter is supported by both packages and already set up by
\chemmacros.
-For \pkg{fancyref} use the prefix \code{rct} by defining the following:
+For \pkg{fancyref} \chemmacros' uses the prefix \code{rct} by defining the
+following:
\begin{sourcecode}
\newcommand*\fancyrefrctlabelprefix{rct}
\end{sourcecode}
+You can of course redefine \cs{fancyrefrctlabelprefix} into whatever suits you
+best.
Also \pkg{hyperref}'s \cs*{autoref} is supported.
\begin{options}
- \keyval{autoref-name}{name}\Module{reactions}\Default{\cs*{ChemTranslate}\Marg{reaction}}
- \sinceversion{6.1}Change the name used by \pkg{hyperref}'s \cs*{autoref}.
+ \keyval{autoref-name}{name}\Module{reactions}\Initial{\cs*{ChemTranslate}\Marg{reaction}}
+ \sinceversion{6.1}Change the name used by \pkg{hyperref}'s
+ \cs*{autoref}.
+
+ Alternatively you can just redefine \cs{reactionautorefname}.
\end{options}
\subsection{Own Reactions}
@@ -1792,7 +1798,7 @@ You can create new types of reactions with the command:
\NewChemReaction{reactions*}{align*}
\end{sourcecode}
-Let's suppose, you'd like to have the alignment behaviour of the \env{alignat}
+Let's suppose, you'd like to have the alignment behavior of the \env{alignat}
environment for \chemformula\ reactions. You could do the following:
\begin{sourcecode}
@@ -1828,14 +1834,15 @@ the reactions created with the \env{reaction} environment.
The output of this list can be modified by two options:
\begin{options}
\keyval{list-name}{name of the
- list}\Module{reactions}\Default{\cs*{ChemTranslate}\Marg{{list-of-reactions}}}
+ list}\Module{reactions}\Initial{\cs*{ChemTranslate}\Marg{{list-of-reactions}}}
Let's you set the name of the list manually. The default name is language
- dependent, see section~\vref{sec:lang-module}.
+ dependent, see section~\vref{sec:lang-module}. Alternatively you can
+ redefine \cs{reactionlistname}.
\keyval{list-entry}{prefix to each
- entry}\Module{reactions}\Default{\cs*{ChemTranslate}\Marg{reaction}}
+ entry}\Module{reactions}\Initial{\cs*{ChemTranslate}\Marg{reaction}}
Let's you set a prefix to each list entry. The default name is language
dependent, see section~\vref{sec:lang-module}.
- \keyval{list-heading-cmd}{code}\Module{reactions}\Default{\cs*{section}\sarg\Marg{\#1}}
+ \keyval{list-heading-cmd}{code}\Module{reactions}\Initial{\cs*{section}\sarg\Marg{\#1}}
The\sinceversion{5.2} macro that is called at the beginning of the list.
Inside of \meta{code} \code{\#1} refers to the actual heading of the list.
The default setting is not entirely true: if a macro \cs*{chapter} is
@@ -1985,7 +1992,7 @@ Typical uses will look like this:
\subsection{Options}
\begin{options}
- \keybool{initiate}\Module{reactants}\Default{false}
+ \keybool{initiate}\Module{reactants}\Initial{false}
The \pkg{chemnum} package that is internally used for numbering the
reactants offers two ways of initiating a new label: either when \cs{cmpd}
is first used or through \cs{initcmpd}. The \module{reactants} module
@@ -1997,7 +2004,7 @@ Typical uses will look like this:
Reactants are automatically numbered in the order of their first
appearance, while \option{initiate} numbers the compounds in the order in
which they were declared in the preamble or in an external document.
- \keybool{switch}\Module{reactants}\Default{false}
+ \keybool{switch}\Module{reactants}\Initial{false}
While \cs{reactants} will output name and number of a reactant, its
starred variant \cs{reactant}\sarg, will by default result in the name
without the corresponding number. Setting \keyis{switch}{true}, globally
@@ -2084,19 +2091,19 @@ The options that change the units of the properties can be set with
\cs{chemsetup} or in the optional argument of \cs{reactant}. Accepted units
are units defined by the \pkg{siunitx} package or by the \module{units} module.
\begin{options}
- \keyval{mass-unit}{unit}\Module{reactants}\Default{\cs*{gram}}
+ \keyval{mass-unit}{unit}\Module{reactants}\Initial{\cs*{gram}}
Change the unit of the \code{mass} property.
- \keyval{volume-unit}{unit}\Module{reactants}\Default{\cs*{milli}\cs*{liter}}
+ \keyval{volume-unit}{unit}\Module{reactants}\Initial{\cs*{milli}\cs*{liter}}
Change the unit of the \code{volume} property.
- \keyval{fraction-unit}{unit}\Module{reactants}\Default{\code{w/w \cs*{percent}}}
+ \keyval{fraction-unit}{unit}\Module{reactants}\Initial{\code{w/w \cs*{percent}}}
Change the unit of the \code{fraction} property.
- \keyval{amount-unit}{unit}\Module{reactants}\Default{\cs*{milli}\cs*{mole}}
+ \keyval{amount-unit}{unit}\Module{reactants}\Initial{\cs*{milli}\cs*{mole}}
Change the unit of the \code{amount} property.
- \keyval{equiv-unit}{unit}\Module{reactants}\Default{\code{eq}}
+ \keyval{equiv-unit}{unit}\Module{reactants}\Initial{\code{eq}}
Change the unit of the \code{equiv} property.
- \keyval{concentration-unit}{unit}\Module{reactants}\Default{\cs*{Molar}}
+ \keyval{concentration-unit}{unit}\Module{reactants}\Initial{\cs*{Molar}}
Change the unit of the \code{concentration} property.
- \keyval{purity-unit}{unit}\Module{reactants}\Default{\cs*{percent}}
+ \keyval{purity-unit}{unit}\Module{reactants}\Initial{\cs*{percent}}
Change the unit of the \code{purity} property.
\end{options}
@@ -2115,10 +2122,10 @@ output styles:
\begin{options}
\keychoice{reactant-output-style}{name-main-other,main-name-other,main-other-name}%
\Module{reactants}\\[-\baselineskip]
- \Default{name-main-other}
+ \Initial{name-main-other}
Select one of the three predefined styles to determine the output style of
the data and their units in the \cs{reactant} command.
- \keychoice{solvent-output-style}{main-name,name-main}\Module{reactants}\Default{main-name}
+ \keychoice{solvent-output-style}{main-name,name-main}\Module{reactants}\Initial{main-name}
Select one of the two predefined styles to determine the output style of
the data and their units in the \cs{solvent} command.
\end{options}
@@ -2152,7 +2159,7 @@ contents of the categories are typeset.
\end{example}
\begin{options}
- \keychoice{main}{default,amount,equiv}\Module{reactants}\Default{default}
+ \keychoice{main}{default,amount,equiv}\Module{reactants}\Initial{default}
By default, only \code{mass} and \code{volume} are assigned to the
\code{main} category. Using the \option{main} option, \code{equiv} or
\code{amount} can be added to the main category.
@@ -2169,7 +2176,7 @@ contents of the categories are typeset.
\end{example}
\begin{options}
- \keybool{equivalents}\Module{reactants}\Default{true}
+ \keybool{equivalents}\Module{reactants}\Initial{true}
Can be used to prevent \code{equiv} from being output while still keeping
the corresponding information in the input code. If you used the
\keyis{main}{equiv} option, the \keyis{equivalents}{false} option will be
@@ -2239,7 +2246,7 @@ module also offers the following \code{s} and \code{l} suffixed variants:
\end{commands}
\begin{options}
- \keychoice{acronym-support}{acro,glossaries,none}\Module{reactants}\Default{none}
+ \keychoice{acronym-support}{acro,glossaries,none}\Module{reactants}\Initial{none}
Can be used to select, which of the two packages \pkg{acro} or
\pkg{glossaries-extra} is used in the background in order to format and
sort acronyms.
@@ -2258,7 +2265,7 @@ As mentioned before, \cs{printreactants} can be used to print a list of all
used reactants and their numbers. The \module{reactants} module internally
uses either \pkg{longtable} or \pkg{xltabular} to typeset this list:
\begin{options}
- \keychoice{printreactants-style}{xltabular,longtable,none}\Module{reactants}\Default{none}
+ \keychoice{printreactants-style}{xltabular,longtable,none}\Module{reactants}\Initial{none}
Can be used to switch between \pkg{longtable} and \pkg{xltabular} which
are responsible for formatting the list of reactants. Be aware that with
\code{longtable}, the column widths are hard coded, thus you could
@@ -2304,33 +2311,33 @@ There are a number of options that can be used to modify the typeset result:
\sinceversion{5.11}Allows to apply arbitrary \meta{code} in front of the
typeset oxidation numbers. The last command may expect the oxidation
number as an argument. An example might be \cs*{textcolor}\Marg{red}.
- \keybool{parse}\Module{redox}\Default{true}
+ \keybool{parse}\Module{redox}\Initial{true}
When \code{false} an arbitrary entry can be used for \code{<number>}.
- \keybool{roman}\Module{redox}\Default{false}
- Switches from roman to arabic numbers.
- \keychoice{pos}{top,super,side}\Module{redox}\Default{super}
+ \keybool{roman}\Module{redox}\Initial{false}
+ Switches from Roman to Arabic numbers.
+ \keychoice{pos}{top,super,side}\Module{redox}\Initial{super}
\code{top} places \meta{number} above \meta{atom}, \code{super} to the
upper right as superscript and \code{side} to the right and inside
brackets. Both \code{super} and \code{side} follow \ac{iupac}
recommendation, \code{top} does not!
- \keybool{explicit-sign}\Module{redox}\Default{false}
- Shows the $+$ for positiv numbers and the $\pm$ for $0$.
- \keybool{explizit-zero-sign}\Module{redox}\Default{true}
+ \keybool{explicit-sign}\Module{redox}\Initial{false}
+ Shows the $+$ for positive numbers and the $\pm$ for $0$.
+ \keybool{explizit-zero-sign}\Module{redox}\Initial{true}
Only\sinceversion{5.4} if both \option{explicit-sign} and
\option{explicit-zero-sign} are set to \code{true} $\pm0$ will be
printed.
- \keychoice{decimal-marker}{comma,point}\Module{redox}\Default{point}
+ \keychoice{decimal-marker}{comma,point}\Module{redox}\Initial{point}
Choice for the decimal marker for formal oxidation numbers like \ox{1.2,X}.
- \keychoice{align}{center,right}\Module{redox}\Default{center}
+ \keychoice{align}{center,right}\Module{redox}\Initial{center}
Center the oxidation number relative to the atom or right-align it.
- \keyval{side-connect}{code}\Module{redox}\Default{\cs*{,}}
+ \keyval{side-connect}{code}\Module{redox}\Initial{\cs*{,}}
Code that is inserted between atom and oxidation number if
\keyis{pos}{side} is used.
- \keyval{text-frac}{cs}\Module{redox}\Default{\cs{chemfrac}\Oarg{text}\Marg{\#1}\Marg{\#2}}
+ \keyval{text-frac}{cs}\Module{redox}\Initial{\cs{chemfrac}\Oarg{text}\Marg{\#1}\Marg{\#2}}
The fraction macro that is used for fractions if \keyis{pos}{side} is
used. \meta{cs} must be a macro that takes two mandatory arguments, the
first for the numerator and the second for the denominator.
- \keyval{super-frac}{cs}\Module{redox}\Default{\cs{chemfrac}\Oarg{superscript}%
+ \keyval{super-frac}{cs}\Module{redox}\Initial{\cs{chemfrac}\Oarg{superscript}%
\Marg{\#1}\Marg{\#2}}
The fraction macro that is used for fractions if \keyis{pos}{top} or
\keyis{pos}{super} is used. \meta{cs} must be a macro that takes two
@@ -2386,7 +2393,7 @@ redox reactions. Both commands are using \TikZ.
\command{OX}[\Marg{\meta{name},\meta{atom}}]
Label \meta{atom} with the label \meta{name}.
\command{redox}[\Darg{\meta{name1},\meta{name2}}\oarg{tikz}\oarg{num}\marg{text}]
- Connect two \meta{atom}s previously labelled with \cs{OX}. Only the first
+ Connect two \meta{atom}s previously labeled with \cs{OX}. Only the first
argument \Darg{\meta{name1},\meta{name2}} is required, the others are all
optional.
\end{commands}
@@ -2423,7 +2430,7 @@ the text.
The default length of the vertical lines can be customized with the option
\begin{options}
- \keyval{dist}{dim}\Module{redox}\Default{.6em}
+ \keyval{dist}{dim}\Module{redox}\Initial{.6em}
A \TeX\ dimension.
\end{options}
@@ -2434,7 +2441,7 @@ The default length of the vertical lines can be customized with the option
\end{example}
\begin{options}
- \keyval{sep}{dim}\Module{redox}\Default{.2em}
+ \keyval{sep}{dim}\Module{redox}\Initial{.2em}
The option can be used to change the distance between the atom and the
beginning of the line.
\end{options}
@@ -2545,10 +2552,13 @@ If\sinceversion{5.6} you are using either \pkg{cleveref}~\cite{pkg:cleveref}
or \pkg{fancyref}~\cite{pkg:fancyref} the \env{scheme} counter is supported by
both packages and already set up by \chemmacros.
-For \pkg{fancyref} use the prefix \code{sch} by defining the following:
+For \pkg{fancyref} \chemmacros\ uses the prefix \code{sch} by defining the
+following:
\begin{sourcecode}
\newcommand*\fancyrefschlabelprefix{sch}
\end{sourcecode}
+You can of course redefine \cs{fancyrefschlabelprefix} into whatever suits you
+best.
\section{The \chemmodule*{spectroscopy} Module}\label{sec:spectroscopy-module}
@@ -2611,16 +2621,16 @@ It is possible to define short cut commands for specific nuclei.
\begin{commands}
\command{NewChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
Define a new shortcut macro for typesetting a certain type of magnetic
- resonence data. Gives an error if \meta{cs} already exists.
+ resonance data. Gives an error if \meta{cs} already exists.
\command{DeclareChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
Define a new shortcut macro for typesetting a certain type of magnetic
- resonence data. Overwrites an existing macro.
+ resonance data. Overwrites an existing macro.
\command{RenewChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
Redefine an existing shortcut macro for typesetting a certain type of
- magnetic resonence data. Gives an error if \meta{cs} doesn't exist.
+ magnetic resonance data. Gives an error if \meta{cs} doesn't exist.
\command{ProvideChemNMR}[\marg{cs}\Marg{\meta{num},\meta{atom}}]
Define a new shortcut macro for typesetting a certain type of magnetic
- resonence data. \meta{cs} is only defined if it doesn't exist, yet.
+ resonance data. \meta{cs} is only defined if it doesn't exist, yet.
\end{commands}
This defines a command with the same arguments as \cs{NMR} \emph{except} for
@@ -2679,54 +2689,54 @@ of experimental data.
The output of the environment and of the NMR commands can be customized be a
number of options.
\begin{options}
- \keyval{unit}{unit}\Module{spectroscopy}\Default{\cs*{mega}\cs*{hertz}}
+ \keyval{unit}{unit}\Module{spectroscopy}\Initial{\cs*{mega}\cs*{hertz}}
The used default unit.
- \keychoice{nucleus}{\Marg{\meta{num},\meta{atom}}}\Module{spectroscopy}\Default{\Marg{1,H}}
+ \keychoice{nucleus}{\Marg{\meta{num},\meta{atom}}}\Module{spectroscopy}\Initial{\Marg{1,H}}
The used default nucleus.
- \keyval{connector}{code}\Module{spectroscopy}\Default{-}
+ \keyval{connector}{code}\Module{spectroscopy}\Initial{-}
Places \meta{code} between the nucleus and the method.
- \keyval{method}{code}\Module{spectroscopy}\Default{NMR}
+ \keyval{method}{code}\Module{spectroscopy}\Initial{NMR}
The measuring method.
- \keyval{format}{commands}\Module{spectroscopy}\Default
+ \keyval{format}{commands}\Module{spectroscopy}\Initial
For example \cs*{bfseries}.
- \keyval{nmr-base-format}{commands}\Module{spectroscopy}\Default
+ \keyval{nmr-base-format}{commands}\Module{spectroscopy}\Initial
\sinceversion{5.8}Formatting instructions for the NMR base.
- \keychoice{pos-number}{side,sub,super}\Module{spectroscopy}\Default{side}
+ \keychoice{pos-number}{side,sub,super}\Module{spectroscopy}\Initial{side}
Position of the number next to the atom.
- \keyval{coupling-symbol}{code}\Module{spectroscopy}\Default{J}
+ \keyval{coupling-symbol}{code}\Module{spectroscopy}\Initial{J}
The symbol used for the coupling constant.
- \keyval{coupling-unit}{unit}\Module{spectroscopy}\Default{\cs*{hertz}}
+ \keyval{coupling-unit}{unit}\Module{spectroscopy}\Initial{\cs*{hertz}}
A \pkg{siunitx} unit.
- \keychoice{coupling-pos}{side,sub}\Module{spectroscopy}\Default{side}
+ \keychoice{coupling-pos}{side,sub}\Module{spectroscopy}\Initial{side}
Placement of the coupling nuclei next to the symbol $J$ (or rather the
symbol specified with option \option{coupling-symbol}).
- \keyval{coupling-nuclei-pre}{code}\Module{spectroscopy}\Default{(}
+ \keyval{coupling-nuclei-pre}{code}\Module{spectroscopy}\Initial{(}
Code inserted before the coupling nuclei when \keyis{coupling-pos}{side}.
- \keyval{coupling-nuclei-post}{code}\Module{spectroscopy}\Default{)}
+ \keyval{coupling-nuclei-post}{code}\Module{spectroscopy}\Initial{)}
Code inserted after the coupling nuclei when \keyis{coupling-pos}{side}.
- \keyval{coupling-bonds-pre}{code}\Module{spectroscopy}\Default
+ \keyval{coupling-bonds-pre}{code}\Module{spectroscopy}\Initial
Code inserted before the coupling bonds.
- \keyval{coupling-bonds-post}{code}\Module{spectroscopy}\Default{\cs*{!}}
+ \keyval{coupling-bonds-post}{code}\Module{spectroscopy}\Initial{\cs*{!}}
Code inserted after the coupling bonds.
- \keyval{coupling-pos-cs}{cs}\Module{spectroscopy}\Default{\cs*{@firstofone}}
+ \keyval{coupling-pos-cs}{cs}\Module{spectroscopy}\Initial{\cs*{@firstofone}}
Set the macro that prints the number set with the \cs{pos} macro. This
needs to be a command with one mandatory argument.
- \keyval{atom-number-cs}{cs}\Module{spectroscopy}\Default{\cs*{@firstofone}}
+ \keyval{atom-number-cs}{cs}\Module{spectroscopy}\Initial{\cs*{@firstofone}}
Set the macro that prints the number set with the \cs{\#} macro. This
needs to be a command with one mandatory argument.
- \keyval{atom-number-space}{dim}\Module{spectroscopy}\Default{.16667em}
+ \keyval{atom-number-space}{dim}\Module{spectroscopy}\Initial{.16667em}
Horizontal\sinceversion{5.3} space inserted between number and atom
(printed by \cs{\#}).
- \keybool{parse}\Module{spectroscopy}\Default{true}
+ \keybool{parse}\Module{spectroscopy}\Initial{true}
Treat the solvent as \chemformula\ formula (this depends on the setting of
the \option{formula} option, see~\vref{sec:formula-module}) or not.
- \keyval{delta}{tokens}\Module{spectroscopy}\Default
+ \keyval{delta}{tokens}\Module{spectroscopy}\Initial
The \meta{tokens} are added after $\delta$.
- \keybool{list}\Module{spectroscopy}\Default{false}
+ \keybool{list}\Module{spectroscopy}\Initial{false}
The environment \env{experimental} is formatted as a list
\keyval{list-setup}{setup}\Module{spectroscopy}
Setup of the list. See below for the default settings.
- \keybool{use-equal}\Module{spectroscopy}\Default{false}
+ \keybool{use-equal}\Module{spectroscopy}\Initial{false}
Add equal sign after \cs{NMR} and \cs{data}.
\end{options}
@@ -2762,7 +2772,7 @@ Of course options can also be chosen with \cs{chemsetup}.
\begin{sourcecode}
\sisetup{separate-uncertainty,per-mode=symbol,detect-all,range-phrase=--}
- \begin{experimental}[<optionen>]
+ \begin{experimental}[<options>]
\data*{yield} \qty{17}{\milli\gram} yellow needles (\qty{0.04}{\milli\mole},
\qty{13}{\percent}).
%
@@ -2976,19 +2986,19 @@ This macro can be used to write the thermodynamic state variables.
These options are available:
\begin{options}
- \keyval{pre}{text}\Module{thermodynamics}\Default{\cs{changestate}}
+ \keyval{pre}{text}\Module{thermodynamics}\Initial{\cs{changestate}}
Code inserted before the variable. Inserted in text mode.
- \keyval{post}{text}\Module{thermodynamics}\Default
+ \keyval{post}{text}\Module{thermodynamics}\Initial
Code inserted after the variable. Inserted in text mode.
- \keyval{superscript-left}{text}\Module{thermodynamics}\Default
+ \keyval{superscript-left}{text}\Module{thermodynamics}\Initial
The left superscript. Inserted in text mode.
- \keyval{superscript-right}{text}\Module{thermodynamics}\Default{\cs{standardstate}}
+ \keyval{superscript-right}{text}\Module{thermodynamics}\Initial{\cs{standardstate}}
The right superscript. Inserted in text mode.
\keyval{superscript}{text}\Module{thermodynamics}
An alias of \option{superscript-right}.
- \keyval{subscript-left}{text}\Module{thermodynamics}\Default
+ \keyval{subscript-left}{text}\Module{thermodynamics}\Initial
The left subscript. Inserted in text mode.
- \keyval{subscript-right}{text}\Module{thermodynamics}\Default
+ \keyval{subscript-right}{text}\Module{thermodynamics}\Initial
The right subscript. Inserted in text mode.
\keyval{subscript}{text}\Module{thermodynamics}
An alias of \option{subscript-left}.
@@ -3028,28 +3038,28 @@ number and unit:
\end{example}
\begin{options}
- \keyval{pre}{text}\Module{thermodynamics}\Default{\cs{changestate}}
+ \keyval{pre}{text}\Module{thermodynamics}\Initial{\cs{changestate}}
Code inserted before the variable. Inserted in text mode.
- \keyval{post}{text}\Module{thermodynamics}\Default
+ \keyval{post}{text}\Module{thermodynamics}\Initial
Code inserted after the variable. Inserted in text mode.
- \keyval{superscript-left}{text}\Module{thermodynamics}\Default
+ \keyval{superscript-left}{text}\Module{thermodynamics}\Initial
The left superscript. Inserted in text mode.
- \keyval{superscript-right}{text}\Module{thermodynamics}\Default{\cs{standardstate}}
+ \keyval{superscript-right}{text}\Module{thermodynamics}\Initial{\cs{standardstate}}
The right superscript. Inserted in text mode.
\keyval{superscript}{text}\Module{thermodynamics}
An alias of \option{superscript-right}.
- \keyval{subscript-left}{text}\Module{thermodynamics}\Default
+ \keyval{subscript-left}{text}\Module{thermodynamics}\Initial
The left subscript. Inserted in text mode.
- \keyval{subscript-right}{text}\Module{thermodynamics}\Default
+ \keyval{subscript-right}{text}\Module{thermodynamics}\Initial
The right subscript. Inserted in text mode.
\keyval{subscript}{text}\Module{thermodynamics}
An alias of \option{subscript-left}.
- \keychoice{subscript-pos}{left,right}\Module{thermodynamics}\Default{left}
- Determines wether the subscript given in \darg{subscript} is placed to the
+ \keychoice{subscript-pos}{left,right}\Module{thermodynamics}\Initial{left}
+ Determines whether the subscript given in \darg{subscript} is placed to the
left or the right of the variable.
- \keyval{symbol}{symbol}\Module{thermodynamics}\Default
+ \keyval{symbol}{symbol}\Module{thermodynamics}\Initial
The symbol of the variable. Inserted in math mode.
- \keyval{unit}{unit}\Module{thermodynamics}\Default
+ \keyval{unit}{unit}\Module{thermodynamics}\Initial
A valid \pkg{siunitx} unit.
\end{options}
@@ -3088,28 +3098,28 @@ its settings:
\end{commands}
The argument \meta{options} is a comma separated list of key/value options:
\begin{options}
- \keyval{pre}{text}\Module{thermodynamics}\Default{\cs{changestate}}
+ \keyval{pre}{text}\Module{thermodynamics}\Initial{\cs{changestate}}
Code inserted before the variable. Inserted in text mode.
- \keyval{post}{text}\Module{thermodynamics}\Default
+ \keyval{post}{text}\Module{thermodynamics}\Initial
Code inserted after the variable. Inserted in text mode.
- \keyval{superscript-left}{text}\Module{thermodynamics}\Default
+ \keyval{superscript-left}{text}\Module{thermodynamics}\Initial
The left superscript. Inserted in text mode.
- \keyval{superscript-right}{text}\Module{thermodynamics}\Default{\cs{standardstate}}
+ \keyval{superscript-right}{text}\Module{thermodynamics}\Initial{\cs{standardstate}}
The right superscript.
\keyval{superscript}{text}\Module{thermodynamics}
An alias of \option{superscript-right}.
- \keyval{subscript-left}{text}\Module{thermodynamics}\Default
+ \keyval{subscript-left}{text}\Module{thermodynamics}\Initial
The left subscript. Inserted in text mode.
- \keyval{subscript-right}{text}\Module{thermodynamics}\Default
+ \keyval{subscript-right}{text}\Module{thermodynamics}\Initial
The right subscript. Inserted in text mode.
\keyval{subscript}{text}\Module{thermodynamics}
An alias of \option{subscript-left}.
- \keychoice{subscript-pos}{left,right}\Module{thermodynamics}\Default{left}
- Determines wether the subscript given in \darg{subscript} is placed to the
+ \keychoice{subscript-pos}{left,right}\Module{thermodynamics}\Initial{left}
+ Determines whether the subscript given in \darg{subscript} is placed to the
left or the right of the variable.
- \keyval{symbol}{symbol}\Module{thermodynamics}\Default
+ \keyval{symbol}{symbol}\Module{thermodynamics}\Initial
The symbol of the variable.
- \keyval{unit}{unit}\Module{thermodynamics}\Default
+ \keyval{unit}{unit}\Module{thermodynamics}\Initial
A valid \pkg{siunitx} unit.
\end{options}
@@ -3319,7 +3329,7 @@ loads the package \pkg{translations}~\cite{pkg:translations}.
This module defines the following option:
\begin{options}
- \keychoice{language}{auto,\meta{language}}\Default{auto}
+ \keychoice{language}{auto,\meta{language}}\Initial{auto}
If set to \code{auto} \chemmacros\ will detect the language used by
\pkg{babel}~\cite{pkg:babel} or \pkg{polyglossia}~\cite{pkg:polyglossia}
automatically, the fallback translation is English and will be used if no
@@ -3365,7 +3375,7 @@ preamble:
\sinceversion{6.2}Basically the same as \cs{DeclareChemTranslation} but
with focus on the language instead of the key and thus has a different
argument order. This command can only be used in the preamble.
- \command{AddChemTranslations}[\marg{languagen}\Marg{\meta{key} = \meta{translation}}]
+ \command{AddChemTranslations}[\marg{language}\Marg{\meta{key} = \meta{translation}}]
\sinceversion{6.2}Basically the same as \cs{DeclareChemTranslations} but
with focus on the language instead of the key. It lets you define the
translations of several keys for one language in one go. This command can
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros-2015-02-08.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros-2015-02-08.sty
new file mode 100644
index 00000000000..85e1c475c12
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros-2015-02-08.sty
@@ -0,0 +1,4112 @@
+% --------------------------------------------------------------------------
+% the CHEMMACROS package
+%
+% loads of little helpers for chemists
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011-2015 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\RequirePackage{ expl3 , xparse , l3keys2e }
+\def\chemmacros@version{4.7}
+\def\chemmacros@date{2015/02/08}
+
+\ProvidesExplPackage
+ {chemmacros}
+ {\chemmacros@date}
+ {\chemmacros@version}
+ {loads of little helpers for chemists (CN)}
+
+% --------------------------------------------------------------------------
+% check expl3 version:
+\@ifpackagelater { expl3 } { 2013/12/14 }
+ { }
+ {
+ \PackageError { chemmacros } { Support~package~expl3~too~old }
+ {
+ You~need~to~update~your~installation~of~the~bundles~'l3kernel'~and~
+ 'l3packages'.\MessageBreak
+ Loading~chemmacros~will~abort!
+ }
+ \tex_endinput:D
+ }
+
+% --------------------------------------------------------------------------
+% variants of kernel commands:
+\cs_generate_variant:Nn \prop_if_in:NnTF { NV , Nx }
+\cs_generate_variant:Nn \prop_put:Nnn { NV , NVV , NVx }
+\cs_generate_variant:Nn \prop_get:NnNTF { NV }
+\cs_generate_variant:Nn \tl_set_rescan:Nnn { NnV }
+\cs_generate_variant:Nn \tl_if_eq:nnTF { V }
+\cs_generate_variant:Nn \tl_const:cn { cV }
+\cs_generate_variant:Nn \tl_to_lowercase:n { f }
+
+% --------------------------------------------------------------------------
+% load required packages
+% the technical ones:
+\RequirePackage { environ , scrlfile , etoolbox , translations }
+% related to other topics like mathematics or graphics:
+\RequirePackage { xfrac , siunitx , tikz, mathtools , bm }
+% other packages of this bundle -- ghsystem is not loaded here but at the end
+% of the preamble depending on a package option:
+\RequirePackage { chemformula , chemgreek }
+% TikZ libraries (the don't like expl3 syntax):
+\ExplSyntaxOff
+\usetikzlibrary{calc,arrows}
+\ExplSyntaxOn
+
+% --------------------------------------------------------------------------
+% boolean variables for the package options
+\bool_new:N \l__chemmacros_xspace_bool
+\bool_set_true:N \l__chemmacros_xspace_bool
+
+\bool_new:N \l__chemmacros_circled_bool
+\bool_set_true:N \l__chemmacros_circled_bool
+\bool_new:N \l__chemmacros_circled_formal_bool
+\bool_set_true:N \l__chemmacros_circled_formal_bool
+\bool_new:N \l__chemmacros_circled_chem_bool
+\bool_set_true:N \l__chemmacros_circled_chem_bool
+
+\bool_new:N \l__chemmacros_EZ_cool_bool
+\bool_new:N \l__chemmacros_Nu_mathspec_bool
+\bool_new:N \l__chemmacros_chemstyle_bool
+\bool_new:N \l__chemmacros_hyperref_bool
+\bool_new:N \l__chemmacros_varioref_bool
+\bool_new:N \l__chemmacros_chemfig_bool
+\bool_new:N \l__chemmacros_ghsystem_bool
+% \bool_set_true:N \l__chemmacros_ghsystem_bool
+
+\bool_new:N \l__chemmacros_iupac_restricted_bool
+\bool_new:N \l__chemmacros_iupac_strict_bool
+\bool_new:N \l__chemmacros_in_document_bool
+
+\AtBeginDocument
+ {
+ \bool_set_true:N \l__chemmacros_in_document_bool
+ \@ifpackageloaded { chemstyle }
+ { \bool_set_true:N \l__chemmacros_chemstyle_bool }
+ { \bool_set_false:N \l__chemmacros_chemstyle_bool }
+ \@ifpackageloaded { varioref }
+ { \bool_set_true:N \l__chemmacros_varioref_bool }
+ { \bool_set_false:N \l__chemmacros_varioref_bool }
+ \@ifpackageloaded { hyperref }
+ { \bool_set_true:N \l__chemmacros_hyperref_bool }
+ { \bool_set_false:N \l__chemmacros_hyperref_bool }
+ \@ifpackageloaded { chemfig }
+ { \bool_set_true:N \l__chemmacros_chemfig_bool }
+ { \bool_set_false:N \l__chemmacros_chemfig_bool }
+ }
+
+% --------------------------------------------------------------------------
+% warning / error messages
+\msg_new:nnnn { chemmacros } { language-not-defined }
+ { The~ language~ `#1'~ is~ not~ defined~ by~ chemmacros. }
+ {
+ You~ chose~ the~ language~ `#1'~ which~ is~ not~ defined~ by~ chemmacros.~
+ `english'~ is~ used~ instead.~ If~ you~ just~ mistyped~ try~ again!~
+ Otherwise~ contact~ the~ author~ and~ he'll~ probably~ add~ your~ language.
+ }
+
+\msg_new:nnnn { chemmacros } { already-defined }
+ { The~ command~ #1~ is~ already~ defined. }
+ {
+ The~ command~ #1~ has~ already~ been~ otherwise.~ chemmacros~ also~ tries~
+ to~ define~ it~ and~ fails.~
+ }
+
+\msg_new:nnnn { chemmacros } { not-defined }
+ { The~ command~ #1~ is~ not~ defined,~ yet. }
+ {
+ The~ command~ #1~ is~ not~ defined,~ yet.~ chemmacros~ tries~ to~
+ redefine~ it~ and~ fails.~
+ }
+
+\msg_new:nnnn { chemmacros } { option-deprecated }
+ { The~ option~ `#1'~ is~ deprecated.~ I~ will~ ignore~ it. }
+ {
+ The~ package~ option~ `#1'~ is~ deprecated~ and~ not~ used~ by~
+ chemmacros~ any~ more.~ It~ will~ therefore~ simply~ be~ ignored.
+ }
+
+\msg_new:nnnn { chemmacros } { command-deprecated }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl is~ deprecated.~ Use~
+ \token_to_str:N #2 \c_space_tl instead.
+ }
+
+\msg_new:nnnn { chemmacros } { command-dropped }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~
+ sorry.
+ }
+ {
+ The~ command~ \token_to_str:N #1 \c_space_tl has~ been~ dropped.~ I'm~
+ sorry.
+ }
+
+\msg_new:nnnn { chemmacros } { new-particle }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ particle~ with~ \token_to_str:N
+ \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-particle }
+ { The~ particle~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ particle~ \token_to_str:N #1 ,~ but~ it~
+ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-latin }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ latin~ phrase~ with~\token_to_str:N
+ \NewChemLatin ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-latin }
+ { The~ latin~ phrase \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ latin~ phrase~ \token_to_str:N #1 ,~ but~
+ it~ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-nmr }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ NMR~ command~ with~\token_to_str:N
+ \NewChemParticle ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-nmr }
+ { The~ NMR~ command~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ NMR~ command~ \token_to_str:N #1 ,~ but~
+ it~ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-phase }
+ {
+ The~ command~ sequence~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ phase~ with~ \token_to_str:N
+ \NewChemPhase ,~ but~ the~ command~ sequence~ \token_to_str:N #1
+ \c_space_tl already~ exists.~ Please~ choose~ another~ name.
+ }
+
+\msg_new:nnnn { chemmacros } { renew-phase }
+ { The~ phase~ \token_to_str:N #1 \c_space_tl is~ not~ defined. }
+ {
+ You've~ tried~ to~ renew~ the~ phase~ \token_to_str:N #1 ,~ but~ it~
+ doesn't~ exist.
+ }
+
+\msg_new:nnnn { chemmacros } { new-iupac }
+ {
+ The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ already~
+ defined.
+ }
+ {
+ You've~ tried~ to~ define~ a~ iupac~ naming~ command~ with~
+ \token_to_str:N \NewChemIUPAC ,~ but~ the~ iupac~ command~
+ \token_to_str:N #1 \c_space_tl already~ exists.~ Choose~ another~ name~
+ or~ use~ \token_to_str:N \RenewChemIUPAC .
+ }
+
+\msg_new:nnnn { chemmacros } { renew-iupac }
+ {
+ The~ iupac~ naming~ command~ \token_to_str:N #1 \c_space_tl is~ not~
+ defined.
+ }
+ {
+ You've~ tried~ to~ renew~ the~ iupac~ command~ \token_to_str:N #1 ,~ but~
+ it~ doesn't~ exist.~ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl
+ instead.
+ }
+
+\msg_new:nnnn { chemmacros } { let-iupac }
+ {
+ The~ iupac~ naming~ command~ \token_to_str:N #2 \c_space_tl is~ not~
+ defined.
+ }
+ {
+ You've~ tried~ to~ let~ the~ iupac~ command~ \token_to_str:N #1 ~ to~ the~
+ iupac~ command~ \token_to_str:N #2 ,~ but~ the~ latter~ doesn't~ exist.~
+ Use~ \token_to_str:N \NewChemIUPAC \c_space_tl instead~ or~declare~
+ \token_to_str:N #2 \c_space_tl first.
+ }
+
+\msg_new:nnnn { chemmacros } { ox }
+ { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+ { \token_to_str:N \ox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+
+\msg_new:nnnn { chemmacros } { OX }
+ { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . }
+ { \token_to_str:N \OX \c_space_tl : ~ #1 ~ \msg_line_context: . }
+
+\msg_new:nnnn { chemmacros } { redox }
+ { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+ { \token_to_str:N \redox \c_space_tl : ~ #1 ~ \msg_line_context: . }
+
+\msg_new:nnnn { chemmacros } { chemfig }
+ {
+ You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~
+ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~
+ properly~ \msg_line_context: .
+ }
+ {
+ You~ need~ to~ load~ the~ `chemfig'~ package~ in~ order~ to~ make~
+ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl work~
+ properly~ \msg_line_context: .
+ }
+
+\msg_new:nnnn { chemmacros } { new-state }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState
+ \c_space_tl to~ alter~ it~ \msg_line_context: .
+ }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ already~ exists.~ You~ need~ to~ use~ \token_to_str:N \RenewChemState
+ \c_space_tl to~ alter~ it~ \msg_line_context: .
+ }
+
+\msg_new:nnnn { chemmacros } { renew-state }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N
+ \NewChemState \c_space_tl to~ create~ it~ \msg_line_context: .
+ }
+ {
+ The~ state~ \exp_after:wN \token_to_str:N \cs:w #1 \cs_end: \c_space_tl
+ isn't~ set~ up~ yet.~ You~ need~ to~ use~ \token_to_str:N
+ \NewChemState \c_space_tl to~ create ~it~ \msg_line_context: .
+ }
+
+\msg_new:nnn { chemmacros } { state-syntax }
+ {
+ You're~ using~ a~ no~ longer~ recommended~ syntax~ to~ (re-)define~ a~
+ state~ variable~ \msg_line_context: .~ This~ syntax~ may~ deprecate~ and~
+ be~ removed~ in~ the~ future.
+ }
+
+% declare an option as deprecated:
+\cs_new_protected:Npn \chemmacros_option_deprecated:n #1
+ { \msg_warning:nnn { chemmacros } { option-deprecated } { #1 } }
+
+% define a deprecated command with hints to the corresponding new one:
+\cs_new_protected:Npn \chemmacros_define_deprecated:NN #1#2
+ {
+ \cs_set_protected:Npn #1
+ {
+ \msg_warning:nnxx { chemmacros } { command-deprecated }
+ { #1 } { #2 }
+ #2
+ }
+ }
+
+\NewDocumentCommand \DeclareChemDeprecated { mm }
+ { \chemmacros_define_deprecated:NN #1 #2 }
+
+% define a command as dropped!
+\cs_new_protected:Npn \chemmacros_define_dropped:N #1
+ {
+ \cs_set_protected:Npn #1
+ { \msg_error:nnn { chemmacros } { command-dropped } { #1 } }
+ }
+
+\NewDocumentCommand \DeclareChemDropped { m }
+ { \chemmacros_define_dropped:N #1 }
+
+% --------------------------------------------------------------------------
+% temporary variables
+\tl_new:N \l__chemmacros_tmpa_tl
+\tl_new:N \l__chemmacros_tmpb_tl
+\int_new:N \l__chemmacros_tmpa_int
+\box_new:N \l__chemmacros_tmpa_box
+
+% --------------------------------------------------------------------------
+% language settings:
+\bool_new:N \l__chemmacros_language_auto_bool
+\bool_set_true:N \l__chemmacros_language_auto_bool
+% this token list will hold the chosen language for chemmacros; since the
+% language is either chosen automatically or by option it is only available at
+% begin document
+\tl_new:N \l_chemmacros_language_tl
+\tl_set:Nn \l_chemmacros_language_tl { english }
+\tl_new:N \l__chemmacros_current_language_tl
+
+% translate the key #1
+\cs_new:Npn \chemmacros_translate:n #1
+ {
+ \bool_if:NTF \l__chemmacros_language_auto_bool
+ { \GetTranslation{#1} }
+ { \GetTranslationFor{\l_chemmacros_language_tl}{#1} }
+ }
+
+\AtBeginDocument{
+ \bool_if:NTF \l__chemmacros_language_auto_bool
+ {
+ \tl_set:Nx \l_chemmacros_language_tl
+ { \@trnslt@language{\@trnslt@current@language} }
+ }
+ {
+ \tl_set_eq:NN
+ \l_chemmacros_language_tl
+ \l__chemmacros_current_language_tl
+ }
+}
+
+% --------------------------------------------------------------------------
+% package options
+% circled => circle charges
+% detect-bold => behaviour when font series bold
+% EZ => cool or chemmacros version of \E
+% german => change pKA => pKS etc
+% iupac => behaviour of nomenclature commands
+% ngerman => an alias :)
+% ghsystem => load ghsystem or don't
+% method => use `chemformula' or `mhchem'
+% strict => errors or warnings
+% synchronize => let particles et.al. adapt chemformula's font selection
+% ugreek => behaviour of \chemDelta, \chemalpha, ...
+% version=1 => compatibility for documents set with v1.*
+% xspace => add an \xspace after a whole bunch of macros
+
+% this boolean has to be public since the other packages of the bundle may
+% want to know its value
+
+\bool_new:N \l__chemmacros_detect_bold_bool
+\bool_set_true:N \l__chemmacros_detect_bold_bool
+
+\bool_new:N \l__chemmacros_option_greek_set_bool
+\bool_new:N \l__chemmacros_use_upgreek_bool
+\bool_new:N \l__chemmacros_use_textgreek_bool
+\bool_new:N \l__chemmacros_use_kpfonts_bool
+\bool_new:N \l__chemmacros_use_newtx_bool
+
+\cs_new:Npn \chemmacros_inner_font: {}
+
+\keys_define:nn { chemmacros / option }
+ {
+ bpchem .code:n = \chemmacros_option_deprecated:n { bpchem } ,
+ circletype .choice: ,
+ circletype / math .code:n =
+ { \bool_set_false:N \l__chemmacros_circled_chem_bool } ,
+ circletype / chem .code:n =
+ { \bool_set_true:N \l__chemmacros_circled_chem_bool } ,
+ circletype .default:n = chem ,
+ circled .choice: ,
+ circled / none .code:n =
+ {
+ \bool_set_false:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ } ,
+ circled / formal .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_true:N \l__chemmacros_circled_formal_bool
+ } ,
+ circled / all .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_circled_bool
+ \bool_set_false:N \l__chemmacros_circled_formal_bool
+ } ,
+ circled .default:n = all ,
+ detect-bold .code:n = \chemmacros_option_deprecated:n { detect-bold } ,
+ EZ .code:n = \chemmacros_option_deprecated:n { EZ } ,
+ german .code:n =
+ \tl_set:Nn \l__chemmacros_current_language_tl { german } ,
+ ngerman .code:n =
+ \tl_set:Nn \l__chemmacros_current_language_tl { ngerman } ,
+ ghsystem .bool_set:N = \l__chemmacros_ghsystem_bool ,
+ ghsystem .default:n = true ,
+ iupac .choice: ,
+ iupac / restricted .code:n =
+ \bool_set_true:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
+ iupac / auto .code:n =
+ \bool_set_false:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_false:N \l__chemmacros_iupac_strict_bool ,
+ iupac / strict .code:n =
+ \bool_set_false:N \l__chemmacros_iupac_restricted_bool
+ \bool_set_true:N \l__chemmacros_iupac_strict_bool ,
+ language .code:n =
+ \tl_if_eq:nnTF { #1 } { auto }
+ { \bool_set_true:N \l__chemmacros_language_auto_bool }
+ {
+ \bool_set_false:N \l__chemmacros_language_auto_bool
+ \tl_set:Nn \l__chemmacros_current_language_tl { #1 }
+ } ,
+ method .choice: ,
+ method / chemformula .code:n =
+ \chemmacros_option_deprecated:n { method } ,
+ method / mhchem .code:n =
+ \chemmacros_option_deprecated:n { method } ,
+ Nu .choice: ,
+ Nu / mathspec .code:n =
+ \bool_set_true:N \l__chemmacros_Nu_mathspec_bool ,
+ Nu / chemmacros .code:n =
+ \bool_set_false:N \l__chemmacros_Nu_mathspec_bool ,
+ strict .code:n =
+ \chemmacros_option_deprecated:n { strict } ,
+ synchronize .choice: ,
+ synchronize / true .code:n =
+ \cs_set_eq:NN \chemmacros_inner_font: \chemformula_font_inner: ,
+ synchronize / false .code:n = \cs_set:Nn \chemmacros_inner_font: {} ,
+ synchronize .default:n = true ,
+ greek .choice: ,
+ greek / upgreek .code:n =
+ \chemgreek_activate_mapping:n { upgreek }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / textgreek .code:n =
+ \chemgreek_activate_mapping:n { textgreek }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / kpfonts .code:n =
+ \chemgreek_activate_mapping:n { kpfonts }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / newtx .code:n =
+ \chemgreek_activate_mapping:n { newtx }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / mathdesign .code:n =
+ \chemgreek_activate_mapping:n { mathdesign }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / fourier .code:n =
+ \chemgreek_activate_mapping:n { fourier }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / textalpha .code:n =
+ \chemgreek_activate_mapping:n { textalpha }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / math .code:n =
+ \chemgreek_activate_mapping:n { default }
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool ,
+ greek / auto .code:n =
+ \bool_set_false:N \l__chemmacros_option_greek_set_bool ,
+ greek .default:n = auto ,
+ upgreek .code:n = \chemmacros_option_deprecated:n { upgreek } ,
+ version .code:n = \chemmacros_option_deprecated:n { version } ,
+ cmversion .code:n = \chemmacros_option_deprecated:n { cmversion } ,
+ cmversion .choice: ,
+ xspace .bool_set:N = \l__chemmacros_xspace_bool ,
+ xspace .default:n = true
+ }
+
+
+
+\ProcessKeysOptions { chemmacros / option }
+
+% --------------------------------------------------------------------------
+% set up a few things:
+% - is `ghsystem' requested?
+% - do we need `xspace'?
+% - what about the greek letters?
+
+\seq_new:N \l__chemmacros_greek_packages_seq
+\prop_new:N \l__chemmacros_greek_mapping_prop
+
+\cs_new_protected:Npn \chemmacros_add_greek_package_mapping:nn #1#2
+ {
+ \seq_put_right:Nn \l__chemmacros_greek_packages_seq {#1}
+ \prop_put:Nnn \l__chemmacros_greek_mapping_prop {#1} {#2}
+ }
+
+\cs_generate_variant:Nn \chemgreek_activate_mapping:n { V }
+
+\cs_new_protected:Npn \__chemmacros_select_greek_mapping:n #1
+ {
+ \bool_if:NF \l__chemmacros_option_greek_set_bool
+ {
+ \@ifpackageloaded { #1 }
+ {
+ \prop_get:NnN
+ \l__chemmacros_greek_mapping_prop
+ { #1 }
+ \l__chemmacros_tmpa_tl
+ \chemgreek_activate_mapping:V \l__chemmacros_tmpa_tl
+ \bool_set_true:N \l__chemmacros_option_greek_set_bool
+ \seq_map_break:
+ }
+ { }
+ }
+ }
+
+\chemmacros_add_greek_package_mapping:nn {upgreek} {upgreek}
+\chemmacros_add_greek_package_mapping:nn {textgreek} {textgreek}
+\chemmacros_add_greek_package_mapping:nn {mathdesign} {mathdesign}
+\chemmacros_add_greek_package_mapping:nn {kpfonts} {kpfonts}
+\chemmacros_add_greek_package_mapping:nn {newtxmath} {newtx}
+\chemmacros_add_greek_package_mapping:nn {fourier} {fourier}
+\chemmacros_add_greek_package_mapping:nn {textalpha} {textalpha}
+
+\AtEndPreamble
+ {
+ \bool_if:NT \l__chemmacros_ghsystem_bool
+ { \RequirePackage { ghsystem } }
+ \bool_if:NT \l__chemmacros_xspace_bool
+ { \RequirePackage { xspace } }
+ \seq_map_function:NN
+ \l__chemmacros_greek_packages_seq
+ \__chemmacros_select_greek_mapping:n
+ }
+
+\cs_new_protected:Npn \chemmacros_xspace:
+ { \bool_if:NT \l__chemmacros_xspace_bool { \xspace } }
+
+% --------------------------------------------------------------------------
+% TikZ drawings - helper macros
+\cs_new_protected:Npn \chemmacros_tikz_picture:nn #1#2
+ { \tikzpicture[#1] #2 \endtikzpicture }
+\cs_generate_variant:Nn \chemmacros_tikz_picture:nn { fn,xn }
+
+\cs_new_protected:Npn \chemmacros_tikz_draw:n #1
+ { \draw[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_draw:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_node:n #1
+ { \node[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_node:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_shade:n #1
+ { \shade[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_shade:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_shadedraw:n #1
+ { \shadedraw[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_shadedraw:n { f,x }
+
+\cs_new_protected:Npn \chemmacros_tikz_node_in_draw:n #1
+ { node[#1] }
+\cs_generate_variant:Nn \chemmacros_tikz_node_in_draw:n { f,x }
+
+% --------------------------------------------------------------------------
+% a few general functions:
+\cs_new_eq:NN \chemmacros_leave_vmode: \chemformula_leave_vmode:
+\cs_new_eq:NN \chemmacros_ignore_spaces: \tex_ignorespaces:D
+\cs_new_eq:NN \chemmacros_nobreak: \chemformula_nobreak:
+\cs_new_eq:NN \chemmacros_allow_break: \chemformula_allow_break:
+\cs_new_eq:NN \chemmacros_skip_nobreak:N \chemformula_skip_nobreak:N
+\cs_new:Npn \chemmacros_remove_backslash:N #1
+ { \exp_after:wN \use_none:n \token_to_str:N #1 }
+
+\prg_new_protected_conditional:Npnn \chemmacros_if_is_cs:n #1 { T,F,TF }
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl { \token_if_cs:NTF #1 { } { x } }
+ \tl_if_blank:VTF \l__chemmacros_tmpa_tl
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+% detection and handling of bold face:
+\prg_new_protected_conditional:Npnn \chemmacros_if_bold: { T,F,TF }
+ {
+ \seq_if_in:NVTF \l__chemmacros_if_bf_seq \f@series
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+
+\seq_new:N \l__chemmacros_if_bf_seq
+
+\seq_set_split:Nnn \l__chemmacros_if_bf_seq { , }
+ {
+ b , bc , bm , bx , bux ,
+ eb , ebc , ebx , mb ,
+ sb , sbc , sbx ,
+ ub , ubc , ubx
+ }
+
+\cs_new_protected:Npn \chemmacros_bm:n #1
+ {
+ \bool_if:NTF \l__chemmacros_detect_bold_bool
+ { \bm { #1 } }
+ { #1 }
+ }
+
+\cs_new_protected:Npn \chemmacros_bf:n #1
+ {
+ \bool_if:NTF \l__chemmacros_detect_bold_bool
+ { { \normalfont \bfseries #1 } }
+ { { \normalfont #1 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_detect_bold:n #1
+ {
+ \chemmacros_if_bold:TF
+ {
+ \mode_if_math:TF
+ { \chemmacros_bm:n { #1 } }
+ { \chemmacros_bf:n { #1 } }
+ }
+ { #1 }
+ }
+
+% ---------------------------------------------------------------------------
+% transition state symbol
+\cs_new_protected:Npn \__chemmacros_transition_state:
+ {
+ \text
+ {
+ \skip_horizontal:n { .1ex }
+ \hbox_overlap_right:n
+ { \rule { .6ex } { 0pt } \rule { .05ex } { 1.3ex } }
+ \hbox_overlap_right:n { \rule [ .4ex ] { 1.3ex } { .05ex } }
+ \rule [ .85ex ] { 1.3ex } { .05ex }
+ \skip_horizontal:n { .1ex }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_transition_state:
+ {
+ \ensuremath
+ {
+ \mathchoice
+ { \displaystyle }
+ { \textstyle }
+ { \scriptstyle }
+ { \scriptscriptstyle }
+ \__chemmacros_transition_state:
+ }
+ }
+
+% \DeclareDocumentCommand?
+\cs_new_eq:NN \transitionstatesymbol \chemmacros_transition_state:
+
+% --------------------------------------------------------------------------
+% let's make use of `chemformula' inside some of `chemmacros' commands:
+\cs_new_protected:Nn \chemmacros_atom:n
+ {
+ \mode_if_math:TF
+ { \text { \chemmacros_inner_font: #1 } }
+ { \group_begin: \chemmacros_inner_font: #1 \group_end: }
+ }
+\cs_generate_variant:Nn \chemmacros_atom:n { V }
+
+\cs_new_protected:Npn \chemmacros_text:n #1
+ { \mode_if_math:TF { \text { #1 } } { #1 } }
+
+\tl_new:N \l__chemmacros_chemformula_tl
+
+\cs_new_protected:Npn \chemmacros_chemformula:n #1
+ {
+ \group_begin:
+ \cs_set_eq:NN \chemformula_font_inner: \chemmacros_inner_font:
+ \chemformula_chcpd:nn {} { #1 }
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_chemformula:n { x,V }
+
+% --------------------------------------------------------------------------
+% particles, charges
+\NewDocumentCommand \NewChemParticle { mm }
+ {
+ \cs_if_free:NTF #1
+ { \chemmacros_define_particle:Nn #1 { #2 } }
+ { \msg_error:nnn { chemmacros } { new-particle } { #1 } }
+ }
+
+\NewDocumentCommand \RenewChemParticle { mm }
+ {
+ \cs_if_free:NTF #1
+ { \msg_error:nnn { chemmacros } { renew-particle } { #1 } }
+ { \chemmacros_define_particle:Nn #1 { #2 } }
+ }
+
+\NewDocumentCommand \DeclareChemParticle { mm }
+ { \chemmacros_define_particle:Nn #1 { #2 } }
+
+\cs_new_protected:Nn \chemmacros_define_particle:Nn
+ {
+ \cs_set_protected:Npn #1
+ {
+ \chemformula_chcpd:nn {} { #2 }
+ \chemmacros_xspace:
+ }
+ }
+
+\NewChemParticle \el { e- }
+\NewChemParticle \prt { p+ }
+\NewChemParticle \ntr { n^0 }
+
+% --------------------------------------------------------------------------
+% charges
+% circled charge signs: they are defined in the `chemformula' module:
+% use directly:
+
+\cs_new_protected:Npn \fplus { { \chemformula_fplus: } }
+\cs_new_protected:Npn \fminus { { \chemformula_fminus: } }
+
+% change output depending on circled-option
+\cs_new_eq:NN \chemmacros_plus: \chemformula_plus:
+\cs_new_eq:NN \chemmacros_minus: \chemformula_minus:
+
+\cs_new_protected:Npn \chemmacros_formal_plus:
+ {
+ \group_begin:
+ \bool_set_true:N \l__chemformula_formal_charges_bool
+ \chemformula_plus:
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_formal_minus:
+ {
+ \group_begin:
+ \bool_set_true:N \l__chemformula_formal_charges_bool
+ \chemformula_minus:
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_charge:n #1
+ {
+ \chemformula_superscript:n
+ { \chemmacros_detect_bold:n { #1 } }
+ }
+
+\keys_define:nn { chemmacros / charges }
+ { append .code:n = \chemmacros_option_deprecated:n { append } }
+
+\NewDocumentCommand \mch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_minus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_minus: } }
+ }
+
+\NewDocumentCommand \pch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_plus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_plus: } }
+ }
+
+\NewDocumentCommand \fmch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_formal_minus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_formal_minus: } }
+ }
+
+\NewDocumentCommand \fpch { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_charge:n { \chemmacros_formal_plus: } }
+ { \chemmacros_charge:n { #1 \chemmacros_formal_plus: } }
+ }
+
+\tl_new:N \l__chemmacros_partial_charge_format_tl
+\tl_set:Nn \l__chemmacros_partial_charge_format_tl { \tiny }
+
+\cs_new_protected:Npn \delm
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_minus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+\cs_new_protected:Npn \delp
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_plus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+\cs_new_protected:Npn \fdelm
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_formal_minus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+\cs_new_protected:Npn \fdelp
+ {
+ \mbox {
+ \l__chemmacros_partial_charge_format_tl
+ \c_math_toggle_token \delta \chemmacros_formal_plus: \c_math_toggle_token
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \scrm
+ { \ensuremath { \scriptstyle \chemmacros_minus: } }
+\cs_new_protected:Npn \scrp
+ { \ensuremath { \scriptstyle \chemmacros_plus: } }
+\cs_new_protected:Npn \fscrm
+ { \ensuremath { \scriptstyle \chemmacros_formal_minus: } }
+\cs_new_protected:Npn \fscrp
+ { \ensuremath { \scriptstyle \chemmacros_formal_plus: } }
+\cs_new_protected:Npn \fsscrm
+ { \ensuremath { \scriptscriptstyle \chemmacros_formal_minus: } }
+\cs_new_protected:Npn \fsscrp
+ { \ensuremath { \scriptscriptstyle \chemmacros_formal_plus: } }
+
+\keys_define:nn { chemmacros / charges }
+ {
+ partial-format .tl_set:N = \l__chemmacros_partial_charge_format_tl
+ }
+
+% --------------------------------------------------------------------------
+% ions, molecules
+% proton, hydroxide, hydronium/oxonium, water, nucleophile, electrophile
+\NewChemParticle \Hpl { H+ }
+\NewChemParticle \Hyd { OH- }
+\NewChemParticle \HtO { H3O+ }
+\NewChemParticle \El { E+ }
+\NewChemParticle \water { H2O }
+
+\NewDocumentCommand \chemmacros_Nu:w { o }
+ {
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
+ \bool_if:NTF \l__chemmacros_particle_elpair_bool
+ { \chemmacros_elpair:n { Nu } \mch }
+ { \chemmacros_chemformula:n { Nu- } }
+ \chemmacros_xspace:
+ }
+
+\AtBeginDocument
+ {
+ \bool_if:NTF \l__chemmacros_Nu_mathspec_bool
+ { \cs_set_eq:NN \Nuc \chemmacros_Nu:w }
+ { \cs_set_eq:NN \Nu \chemmacros_Nu:w }
+ }
+
+\cs_new_protected:Npn \chemmacros_ba:
+ {
+ \bool_if:NTF \l__chemmacros_particle_elpair_bool
+ { \chemmacros_elpair:n { ba } \mch }
+ { \chemmacros_chemformula:n { ba- } }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \ba { o }
+ {
+ \group_begin:
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / particle } { #1 } }
+ \chemmacros_ba:
+ \group_end:
+ }
+
+\cs_new_protected:Npn \chemmacros_elpair:n #1
+ {
+ \bool_if:NTF \l__chemmacros_chemfig_bool
+ {
+ \bool_if:NTF \l__chemmacros_elpair_dots_bool
+ { \chlewis { 0: } { #1 } }
+ { \chlewis { 0| } { #1 } }
+% { { \chemmacros_inner_font: #1 \chlewis { 0=| } { \vphantom { #1 } } } }
+ }
+ {
+ \msg_error:nnn { chemmacros } { chemfig } { #1 }
+ \chemmacros_atom:n { #1 }
+ }
+ }
+
+\bool_new:N \l__chemmacros_particle_elpair_bool
+\bool_new:N \l__chemmacros_elpair_dots_bool
+
+\keys_define:nn { chemmacros / particle }
+ {
+ elpair .choice: ,
+ elpair / false .code:n =
+ { \bool_set_false:N \l__chemmacros_particle_elpair_bool } ,
+ elpair / dots .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_particle_elpair_bool
+ \bool_set_true:N \l__chemmacros_elpair_dots_bool
+ } ,
+ elpair / dash .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_particle_elpair_bool
+ \bool_set_false:N \l__chemmacros_elpair_dots_bool
+ } ,
+ elpair .default:n = dots
+ }
+
+% --------------------------------------------------------------------------
+% IUPAC
+\prop_new:N \l__chemmacros_iupac_prop
+
+\cs_new_protected:Npn \chemmacros_new_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
+ { \msg_error:nnn { chemmacros } { new-iupac } { #1 } }
+ {
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ { #2 }
+ }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_define_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ { #2 }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_iupac:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \prop_if_in:NVTF \l__chemmacros_iupac_prop \l__chemmacros_tmpa_tl
+ {
+ \prop_put:NVn \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ { #2 }
+ }
+ { \msg_error:nnn { chemmacros } { renew-iupac } { #1 } }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_let_iupac:NN #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \tl_set:Nx \l__chemmacros_tmpb_tl
+ { \chemmacros_remove_backslash:N #2 }
+ \prop_get:NVNTF \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpb_tl
+ \l__chemmacros_tmpc_tl
+ {
+ \prop_put:NVV \l__chemmacros_iupac_prop
+ \l__chemmacros_tmpa_tl
+ \l__chemmacros_tmpc_tl
+ }
+ { \msg_error:nnnn { chemmacros } { let-iupac } { #1 } { #2 } }
+ \chemmacros_make_iupac:
+ }
+
+\cs_new_protected:Npn \chemmacros_define_deprecated_iupac:NN #1#2
+ {
+ \chemmacros_define_iupac:Nn #1
+ {
+ \msg_warning:nnnn { chemmacros } { command-deprecated }
+ { #1 } { #2 }
+ #2
+ }
+ }
+
+
+\cs_new_protected:Npn \chemmacros_make_iupac:
+ {
+ \bool_if:NT \l__chemmacros_in_document_bool
+ {
+ \bool_if:NTF \l__chemmacros_inside_iupac_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn { ##1 } { ##2 } }
+ }
+ {
+ \bool_if:NF \l__chemmacros_iupac_restricted_bool
+ {
+ \bool_if:NTF \l__chemmacros_iupac_strict_bool
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ { \cs_set_protected:cpn { ##1 } { ##2 } }
+ }
+ {
+ \prop_map_inline:Nn \l__chemmacros_iupac_prop
+ {
+ \cs_if_exist:cF { ##1 }
+ { \cs_set_protected:cpn { ##1 } { ##2 } }
+ }
+ }
+ }
+ }
+ }
+ }
+
+\AtBeginDocument { \chemmacros_make_iupac: }
+
+\NewDocumentCommand \DeclareChemIUPAC { mm }
+ { \chemmacros_define_iupac:Nn #1 { #2 } }
+
+\NewDocumentCommand \NewChemIUPAC { mm }
+ { \chemmacros_new_iupac:Nn #1 { #2 } }
+
+\NewDocumentCommand \RenewChemIUPAC { mm }
+ { \chemmacros_renew_iupac:Nn #1 { #2 } }
+
+\NewDocumentCommand \LetChemIUPAC { mm }
+ { \chemmacros_let_iupac:NN #1 #2 }
+
+\NewDocumentCommand \DeprecateChemIUPAC { mm }
+ { \chemmacros_define_deprecated_iupac:NN #1 #2 }
+
+% stereo descriptors and other nomenclature commands
+% Cahn-Ingold-Prelog
+\dim_new:N \l__chemmacros_cip_kern_dim
+\dim_set:Nn \l__chemmacros_cip_kern_dim { .075em }
+
+\keys_define:nn { chemmacros / iupac }
+ { cip-kern .dim_set:N = \l__chemmacros_cip_kern_dim }
+
+\NewDocumentCommand \cip { m }
+ { \chemmacros_cip:n { #1 } }
+
+\cs_new_protected:Npn \chemmacros_cip:n #1
+ { ( \textit{#1} \tex_kern:D \l__chemmacros_cip_kern_dim ) }
+
+\DeprecateChemIUPAC \Rcip \rectus
+\DeprecateChemIUPAC \Scip \sinister
+
+\NewChemIUPAC \rectus { \cip { R } }
+\NewChemIUPAC \sinister { \cip { S } }
+
+\LetChemIUPAC \R \rectus
+\LetChemIUPAC \S \sinister
+
+% TikZ needs : to be other
+\ExplSyntaxOff
+\protected\def\chemmacros@sconf#1%
+ {%
+ \begingroup
+ \tikz[baseline,text height=1.5ex,text depth=.25ex]
+ {
+ \node[anchor=base] (chemmacros@@Sconf) {#1} ;
+ \draw[->,thick,rotate=90]
+ ($(chemmacros@@Sconf.center)+(20:.8em)$) arc (20:340:.8em);
+ }%
+ \endgroup
+ }
+
+\protected\def\chemmacros@rconf#1%
+ {%
+ \begingroup
+ \tikz[baseline,text height=1.5ex,text depth=.25ex]
+ {
+ \node[anchor=base] (chemmacros@@Rconf) {#1} ;
+ \draw[<-,thick,rotate=90]
+ ($(chemmacros@@Rconf.center)+(20:.8em)$) arc (20:340:.8em) ;
+ }%
+ \endgroup
+ }
+\ExplSyntaxOn
+
+\NewDocumentCommand \Sconf { O{S} } { \chemmacros@sconf { #1 } }
+\NewDocumentCommand \Rconf { O{R} } { \chemmacros@rconf { #1 } }
+
+% E(ntgegen)/Z(usammen)
+\NewChemIUPAC \entgegen { \cip { E } }
+\NewChemIUPAC \zusammen { \cip { Z } }
+
+\LetChemIUPAC \E \entgegen
+\LetChemIUPAC \Z \zusammen
+
+% cis/trans
+\NewChemIUPAC \cis { \textit { cis } }
+\NewChemIUPAC \trans { \textit { trans } }
+
+% fac/mer
+\NewChemIUPAC \fac { \textit { fac } }
+\NewChemIUPAC \mer { \textit { mer } }
+
+% tert
+\NewChemIUPAC \tert { \textit { tert } }
+
+% Fischer
+\NewChemIUPAC \dexter { \textsc { d } }
+\NewChemIUPAC \laevus { \textsc { l } }
+
+\LetChemIUPAC \D \dexter
+\LetChemIUPAC \L \laevus
+
+% ortho/meta/para
+\NewChemIUPAC \ortho { \textit { o } }
+\NewChemIUPAC \meta { \textit { m } }
+\NewChemIUPAC \para { \textit { p } }
+
+% syn/anti
+\NewChemIUPAC \syn { \textit { syn } }
+\NewChemIUPAC \anti { \textit { anti } }
+
+% coordination chemistry
+\bool_new:N \l__chemmacros_bridge_super_bool
+
+\keys_define:nn { chemmacros / iupac }
+ {
+ bridge-number .choice: ,
+ bridge-number / sub .code:n =
+ \bool_set_false:N \l__chemmacros_bridge_super_bool ,
+ bridge-number / super .code:n =
+ \bool_set_true:N \l__chemmacros_bridge_super_bool ,
+ coord-use-hyphen .bool_set:N = \l__chemmacros_coord_use_hyphen_bool ,
+ coord-use-hyphen .default:n = true
+ }
+
+\cs_new_protected:Npn \chemformula_hapto:n #1
+ {
+ \chemeta \chemformula_superscript:n { #1 }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\cs_new_protected:Npn \chemformula_dento:n #1
+ {
+ \chemkappa \chemformula_superscript:n { #1 }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\cs_new_protected:Npn \chemformula_bridge:n #1
+ {
+ \chemmu
+ \tl_if_blank:nF { #1 }
+ {
+ \bool_if:NTF \l__chemmacros_bridge_super_bool
+ { \chemformula_superscript:n { #1 } }
+ { \chemformula_subscript:n { #1 } }
+ }
+ \bool_if:NT \l__chemmacros_coord_use_hyphen_bool
+ { \chemmacros_break_point_hyphen: }
+ }
+
+\NewChemIUPAC \hapto { \chemformula_hapto:n }
+\NewChemIUPAC \dento { \chemformula_dento:n }
+\NewChemIUPAC \bridge { \chemformula_bridge:n }
+
+% attachments to heteroatoms / added hydrogen
+\NewChemIUPAC \hydrogen { \textit { H } }
+\NewChemIUPAC \oxygen { \textit { O } }
+\NewChemIUPAC \nitrogen { \textit { N } }
+\NewChemIUPAC \sulfur { \textit { S } }
+\NewChemIUPAC \phosphorus { \textit { P } }
+
+\LetChemIUPAC \H \hydrogen
+\LetChemIUPAC \O \oxygen
+\LetChemIUPAC \N \nitrogen
+\LetChemIUPAC \Sf \sulfur
+\LetChemIUPAC \P \phosphorus
+
+% language specific settings
+\AtBeginDocument
+ {
+ \bool_if:NT \l__chemmacros_italian_bool
+ {
+ \NewChemIUPAC \sin { \textit { sin } }
+ \NewChemIUPAC \ter { \textit { ter } }
+ }
+ }
+
+% greek letters
+\NewChemIUPAC \a { \chemalpha }
+\NewChemIUPAC \b { \chembeta }
+\NewChemIUPAC \g { \chemgamma }
+\NewChemIUPAC \d { \chemdelta }
+\NewChemIUPAC \k { \chemkappa }
+\NewChemIUPAC \m { \chemmu }
+\NewChemIUPAC \n { \chemeta }
+\NewChemIUPAC \w { \chemomega }
+
+% \iupac (basically the same as bpchem's \IUPAC)
+% - allows multiple breaking points as compound names can get really long and
+% especially in multicolumn documents can span more than two lines
+% - add a (very) little space before the hyphen and a little negative space
+% after it
+% - add a little space at breaking points if not broken
+% - enables all naming commands regardless if they're definied otherwise or not
+\cs_new_protected:Nn \chemmacros_allow_hyphens:
+ {
+ \chemmacros_nobreak:
+ \skip_horizontal:N \c_zero_dim
+ }
+
+\dim_new:N \l__chemmacros_iupac_hyphen_pre_dim
+\dim_set:Nn \l__chemmacros_iupac_hyphen_pre_dim { .01em }
+\dim_new:N \l__chemmacros_iupac_hyphen_post_dim
+\dim_set:Nn \l__chemmacros_iupac_hyphen_post_dim { -.03em }
+\dim_new:N \l__chemmacros_iupac_break_dim
+\dim_set:Nn \l__chemmacros_iupac_break_dim { .03em }
+
+\keys_define:nn { chemmacros / iupac }
+ {
+ hyphen-pre-space .dim_set:N = \l__chemmacros_iupac_hyphen_pre_dim ,
+ hyphen-post-space .dim_set:N = \l__chemmacros_iupac_hyphen_post_dim ,
+ break-space .dim_set:N = \l__chemmacros_iupac_break_dim
+ }
+
+\cs_new_protected:Nn \chemmacros_break_point_hyphen:
+ {
+ \chemmacros_nobreak:
+ \tex_discretionary:D { - } { }
+ {
+ \tex_kern:D \l__chemmacros_iupac_hyphen_pre_dim
+ -
+ \tex_kern:D \l__chemmacros_iupac_hyphen_post_dim
+ }
+ \chemmacros_allow_hyphens:
+ }
+
+\cs_new_protected:Npn \chemmacros_break_point:
+ {
+ \chemmacros_nobreak:
+ \tex_discretionary:D { - } { }
+ { \tex_kern:D \l__chemmacros_iupac_break_dim }
+ \chemmacros_allow_hyphens:
+ }
+
+\cs_new_protected:Npn \chemmacros_superscript:
+ { \mode_if_math:TF { \sb } { \textsuperscript } }
+
+\bool_new:N \l__chemmacros_inside_iupac_bool
+
+\group_begin:
+\char_set_catcode_active:N \~
+\char_set_lccode:nn {`~} {`|}
+\tl_to_lowercase:n { \group_end: \cs_set_eq:NN ~ } \chemmacros_break_point:
+
+\group_begin:
+\char_set_catcode_active:N \~
+\char_set_lccode:nn {`~} {`^}
+\tl_to_lowercase:n { \group_end: \cs_set_protected:Npn ~ }
+ { \chemmacros_superscript: }
+
+\group_begin:
+\char_set_catcode_active:N \|
+\char_set_catcode_active:N \^
+
+\cs_new_protected:Npn \chemmacros_iupac:n #1
+ {
+ \group_begin:
+ \bool_set_true:N \l__chemmacros_inside_iupac_bool
+ \chemmacros_make_iupac:
+ \chemmacros_ignore_spaces:
+ \cs_set_eq:NN \- \chemmacros_break_point_hyphen:
+ \chemmacros_define_deprecated:NN \| |
+ \chemmacros_define_deprecated:NN \^ ^
+ \tl_set_rescan:Nnn \l__chemmacros_tmpa_tl
+ {
+ \char_set_catcode_active:N \|
+ \char_set_catcode_active:N \^
+ }
+ {#1}
+ \l__chemmacros_tmpa_tl
+ \group_end:
+ }
+
+% \cs_new_protected:Npn \chemmacros_iupac_aux:n #1
+% {
+% #1
+% \group_end:
+% }
+\group_end:
+
+% Thanks to Joseph Wright and Enrico Gregorio for the help on the curious
+% redefinition of \- and the end of the compilation
+% see http://tex.stackexchange.com/q/42405/5049 for reference
+\cs_set_protected:Npx \| { \exp_not:o { \| } }
+\cs_set_protected:Npx \- { \exp_not:o { \- } }
+\cs_set_eq:NN \@dischyph \-
+
+\NewDocumentCommand \iupac { }
+ { \chemmacros_iupac:n }
+
+% --------------------------------------------------------------------------
+% latin phrases
+\tl_new:N \l__chemmacros_latin_format_tl
+\tl_set:Nn \l__chemmacros_latin_format_tl { \itshape }
+
+\keys_define:nn { chemmacros / latin }
+ { format . tl_set:N = \l__chemmacros_latin_format_tl }
+
+\cs_new_protected:Npn \chemmacros_latin:n #1
+ { { \l__chemmacros_latin_format_tl #1 } }
+
+\prop_new:N \l__chemmacros_latin_prop
+
+\cs_new_protected:Npn \chemmacros_new_latin:Nn #1#2
+ {
+ \cs_if_free:NTF #1
+ {
+ \cs_new_protected:Npn #1
+ { \chemmacros_latin:n { #2 } \chemmacros_xspace: }
+ \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
+ }
+ { \msg_error:nnn { chemmacros } { new-latin } { #1 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_latin:Nn #1#2
+ {
+ \cs_if_free:NTF #1
+ {
+ \cs_new_protected:Npn #1
+ { \chemmacros_latin:n { #2 } \chemmacros_xspace: }
+ \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
+ }
+ {
+ \cs_set_protected:Npn #1
+ { \chemmacros_latin:n { #2 } \chemmacros_xspace: }
+ \prop_put:Nnn \l__chemmacros_latin_prop { #1 } { #2 }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_latin:Nn #1#2
+ {
+ \prop_if_in:NnTF \l__chemmacros_latin_prop { #1 }
+ { \cs_set:Npn #1 { \chemmacros_latin:n { #2 } \chemmacros_xspace: } }
+ { \msg_error:nnn { chemmacros } { renew-latin } { #1 } }
+ }
+
+\NewDocumentCommand \NewChemLatin { mm }
+ { \chemmacros_new_latin:Nn #1 { #2 } }
+
+\NewDocumentCommand \RenewChemLatin { mm }
+ { \chemmacros_renew_latin:Nn #1 { #2 } }
+
+\NewDocumentCommand \DeclareChemLatin { mm }
+ { \chemmacros_define_latin:Nn #1 { #2 } }
+
+\AtBeginDocument
+ {
+ \bool_if:NTF \l__chemmacros_chemstyle_bool
+ {
+ \AfterPackage* { chemstyle }
+ {
+ \cs_undefine:N \invacuo
+ \cs_set_eq:NN \chemmacros_latin:n \cst@latin
+ }
+ }
+ {
+ \cs_new_eq:NN \latin \chemmacros_latin:n
+ }
+ \NewChemLatin \insitu { in~situ }
+ \NewChemLatin \abinitio { ab~initio }
+ \NewChemLatin \invacuo { in~vacuo }
+ }
+
+% --------------------------------------------------------------------------- %
+% acid / base
+\tl_new:N \l__chemmacros_k_acid_tl
+\tl_new:N \l__chemmacros_k_base_tl
+\tl_new:N \l__chemmacros_k_water_tl
+
+% \bool_new:N \l__chemmacros_subscript_lowercase_bool
+
+\tl_set:Nn \l__chemmacros_k_acid_tl
+ { \chemmacros_translate:n {K-acid} }
+
+\tl_set:Nn \l__chemmacros_k_base_tl
+ { \chemmacros_translate:n {K-base} }
+
+\tl_set:Nn \l__chemmacros_k_water_tl
+ { \chemmacros_translate:n {K-water} }
+
+\keys_define:nn { chemmacros / acid-base }
+ {
+ p-style .choice: ,
+ p-style / slanted .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textsl ,
+ p-style / italics .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textit ,
+ p-style / upright .code:n = \cs_set_eq:NN \chemmacros_p_style:n \textup ,
+ K-acid .tl_set:N = \l__chemmacros_k_acid_tl ,
+ K-base .tl_set:N = \l__chemmacros_k_base_tl ,
+ K-water .tl_set:N = \l__chemmacros_k_water_tl ,
+ subscript .code:n = \chemmacros_option_deprecated:n {#1}
+ % subscript / lowercase .code:n =
+ % \bool_set_true:N \l__chemmacros_subscript_lowercase_bool ,
+ % subscript / uppercase .code:n =
+ % \bool_set_false:N \l__chemmacros_subscript_lowercase_bool
+ }
+
+\cs_new_eq:NN \chemmacros_p_style:n \textup
+
+\cs_new_protected:Npn \Ka
+ {
+ \ensuremath
+ {
+ \chemmacros_detect_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_acid_tl }
+ }
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \Kb
+ {
+ \ensuremath
+ {
+ \chemmacros_detect_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_base_tl }
+ }
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \Kw
+ {
+ \ensuremath
+ {
+ \chemmacros_detect_bold:n
+ {
+ K
+ \c_math_subscript_token
+ { \l__chemmacros_k_water_tl }
+ }
+ }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \chemmacros_p:n #1
+ {
+ \group_begin:
+ \mbox
+ {
+ \chemmacros_p_style:n { p }
+ \ensuremath { #1 }
+ }
+ \group_end:
+ }
+
+\NewDocumentCommand \p { m }
+ { \chemmacros_p:n { #1 } }
+
+\cs_new_protected:Npn \pH
+ {
+ \chemmacros_p:n { \chemmacros_chemformula:n { H } }
+ \chemmacros_xspace:
+ }
+
+\cs_new_protected:Npn \pOH
+ {
+ \chemmacros_p:n { \chemmacros_chemformula:n { OH } }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \pKa { o }
+ {
+ \chemmacros_p:n
+ {
+ \Ka \IfNoValueF { #1 }
+ { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } }
+ }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \pKb { o }
+ {
+ \chemmacros_p:n
+ {
+ \Kb \IfNoValueF { #1 }
+ { {} \c_math_subscript_token { \chemmacros_detect_bold:n { #1 } } }
+ }
+ \chemmacros_xspace:
+ }
+
+% --------------------------------------------------------------------------
+% units
+\DeclareSIUnit { \atm } { atm }
+\DeclareSIUnit { \atmosphere } { atm }
+\DeclareSIUnit { \calory } { cal }
+\DeclareSIUnit { \cal } { cal }
+
+\AtBeginDocument
+ {
+ \bool_if:NF \l__chemmacros_chemstyle_bool
+ {
+ \DeclareSIUnit { \cmc } { \cubic\centi\metre }
+ \DeclareSIUnit { \molar } { \mole\per\cubic\deci\metre }
+ \DeclareSIUnit { \Molar } { \textsc{m} }
+ }
+ }
+
+\DeclareSIUnit { \moLar } { \mole\per\liter }
+\DeclareSIUnit { \MolMass } { \gram\per\mole }
+\DeclareSIUnit { \normal } { \textsc{n} }
+\DeclareSIUnit { \torr } { torr }
+
+% --------------------------------------------------------------------------
+% reaction mechanisms
+% \mech[<type>]
+% <type> - substitutions: {}, 1, 2, se, 1e, 2e, ar
+% - eliminations: e, e1, e2, cb
+\tl_new:N \l__chemmacros_mech_type_tl
+\tl_new:N \l__chemmacros_mech_mol_tl
+\tl_new:N \l__chemmacros_mech_ar_tl
+
+\cs_new_protected:Npn \__chemmacros_set_mech:nnn #1#2#3
+ {
+ \tl_set:Nn \l__chemmacros_mech_type_tl { #1 }
+ \tl_set:Nn \l__chemmacros_mech_mol_tl { #2 }
+ \tl_set:Nn \l__chemmacros_mech_ar_tl { #3 }
+ }
+
+\keys_define:nn { chemmacros / mech }
+ {
+ type .choice: ,
+ type / .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type / 1 .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ 1
+ }
+ { }
+ } ,
+ type / 2 .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {N} }
+ \c_math_toggle_token
+ 2
+ }
+ { }
+ } ,
+ type / se .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type / 1e .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ 1
+ }
+ { }
+ } ,
+ type / 2e .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ 2
+ }
+ { }
+ } ,
+ type / ar .code:n =
+ {
+ \__chemmacros_set_mech:nnn { S }
+ {
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {E} }
+ \c_math_toggle_token
+ }
+ { Ar - }
+ } ,
+ type / e .code:n =
+ { \__chemmacros_set_mech:nnn { E } { } { } } ,
+ type / e1 .code:n =
+ { \__chemmacros_set_mech:nnn { E } { 1 } { } } ,
+ type / e2 .code:n =
+ { \__chemmacros_set_mech:nnn { E } { 2 } { } } ,
+ type / cb .code:n =
+ {
+ \__chemmacros_set_mech:nnn { E }
+ {
+ 1
+ \c_math_toggle_token
+ \c_math_subscript_token { \text {cb} }
+ \c_math_toggle_token
+ }
+ { }
+ } ,
+ type .default:n =
+ }
+
+\cs_new_protected:Npn \chemmacros_mech:n #1
+ {
+ \tl_if_blank:nTF { #1 }
+ { \keys_set:nn { chemmacros / mech } { type } }
+ { \keys_set:nn { chemmacros / mech } { type = #1 } }
+ \mbox
+ {
+ \tl_use:N \l__chemmacros_mech_ar_tl
+ \tl_use:N \l__chemmacros_mech_type_tl
+ \tl_use:N \l__chemmacros_mech_mol_tl
+ }
+ \chemmacros_xspace:
+ }
+
+\NewDocumentCommand \mech { o }
+ {
+ \IfNoValueTF { #1 }
+ { \chemmacros_mech:n { } }
+ { \chemmacros_mech:n { #1 } }
+ }
+
+% --------------------------------------------------------------------------
+% oxidation numbers
+% \ox{<number>,<atom>}
+\bool_new:N \l__chemmacros_ox_sign_bool
+\bool_new:N \l__chemmacros_ox_integer_bool
+\bool_new:N \l__chemmacros_ox_explicit_sign_bool
+\bool_set_false:N \l__chemmacros_ox_explicit_sign_bool
+\bool_new:N \l__chemmacros_ox_format_roman_bool
+\bool_set_true:N \l__chemmacros_ox_format_roman_bool
+\bool_new:N \l__chemmacros_ox_decimal_marker_comma_bool
+\bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool
+\bool_new:N \l__chemmacros_ox_parse_bool
+\bool_set_true:N \l__chemmacros_ox_parse_bool
+\bool_new:N \l__chemmacros_ox_side_bool
+\bool_new:N \l__chemmacros_ox_super_bool
+\bool_new:N \l__chemmacros_ox_top_bool
+\bool_set_true:N \l__chemmacros_ox_top_bool
+\bool_new:N \l__chemmacros_ox_align_center_bool
+
+\int_new:N \l__chemmacros_ox_number_int
+\fp_new:N \l__chemmacros_ox_number_fp
+
+\cs_new_protected:Npn \__chemmacros_ox_process_number:n #1
+ {
+ \bool_if:NTF \l__chemmacros_ox_parse_bool
+ {
+ \tl_if_in:nnTF { #1 } { / }
+ { \__chemmacros_ox_fraction:w #1 \q_stop }
+ {
+ \__chemmacros_ox_sign:n { #1 }
+ \__chemmacros_ox_value:n { #1 }
+ }
+ }
+ { #1 }
+ }
+
+\DeclareInstance { xfrac } { chemmacros-ox-frac } { text }
+ {
+ scale-factor = 1.2 ,
+ denominator-bot-sep = -.5ex ,
+ numerator-top-sep = -.3ex ,
+ slash-left-kern = -.2em ,
+ slash-right-kern = -.2em ,
+ slash-symbol-font = lmr
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_fraction:w #1/#2 \q_stop
+ {
+ \bool_set_false:N \l__chemmacros_ox_format_roman_bool
+ \__chemmacros_ox_sign:n { #1 }
+ \bool_if:NTF \l__chemmacros_ox_side_bool
+ { \sfrac { \__chemmacros_ox_value:n { #1 } } { #2 } }
+ {
+ \sfrac [ chemmacros-ox-frac ]
+ { \__chemmacros_ox_value:n { #1 } }
+ { #2 }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_sign:n #1
+ {
+ \fp_compare:nNnT { #1 } > { 0 }
+ {
+ \bool_if:NT \l__chemmacros_ox_explicit_sign_bool
+ { \c_math_toggle_token + \c_math_toggle_token }
+ }
+ \fp_compare:nNnT { #1 } = { 0 }
+ {
+ \bool_if:NT \l__chemmacros_ox_explicit_sign_bool
+ { \c_math_toggle_token \pm \c_math_toggle_token }
+ }
+ \fp_compare:nNnT { #1 } < { 0 }
+ { \c_math_toggle_token - \c_math_toggle_token }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_value:n #1
+ {
+ \fp_set:Nn \l__chemmacros_ox_number_fp { abs(#1) }
+ \__chemmacros_ox_is_integer:V \l__chemmacros_ox_number_fp
+ \bool_if:NTF \l__chemmacros_ox_format_roman_bool
+ { \__chemmacros_fp_to_Roman:V \l__chemmacros_ox_number_fp }
+ {
+ \bool_if:NTF \l__chemmacros_ox_integer_bool
+ {
+ \c_math_toggle_token
+ \__chemmacros_fp_to_arabic:V \l__chemmacros_ox_number_fp
+ \c_math_toggle_token
+ }
+ {
+ \c_math_toggle_token
+ \__chemmacros_fp_show:V \l__chemmacros_ox_number_fp
+ \c_math_toggle_token
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_is_integer:n #1
+ {
+ \fp_set:Nn \l__chemmacros_tmpa_fp { round(#1 + 1 , 0 ) - 1 }
+ \fp_compare:nNnTF { \l__chemmacros_tmpa_fp } = { #1 }
+ { \bool_set_true:N \l__chemmacros_ox_integer_bool }
+ {
+ \bool_set_false:N \l__chemmacros_ox_integer_bool
+ \bool_set_false:N \l__chemmacros_ox_format_roman_bool
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_ox_is_integer:n { V }
+
+\cs_new_protected:Npn \__chemmacros_fp_to_Roman:n #1
+ {
+ \group_begin:
+ \fp_set:Nn \l__chemmacros_tmpa_fp { round(#1 , 0 ) }
+ \int_set:Nn \l__chemmacros_tmpa_int
+ { \fp_to_tl:N \l__chemmacros_tmpa_fp }
+ \int_compare:nTF { \l__chemmacros_tmpa_int = 0 }
+ { 0 }
+ { \int_to_Roman:n { \l__chemmacros_tmpa_int } }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemmacros_fp_to_Roman:n { V }
+
+\cs_new_protected:Npn \__chemmacros_fp_to_arabic:n #1
+ {
+ \group_begin:
+ \fp_set:Nn \l__chemmacros_tmpa_tl { #1 }
+ \fp_to_tl:N \l__chemmacros_tmpa_tl
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemmacros_fp_to_arabic:n { V }
+
+\cs_new_protected:Npn \__chemmacros_fp_show:n #1
+ {
+ \group_begin:
+ \fp_set:Nn \l__chemmacros_tmpa_tl { #1 }
+ \bool_if:NTF \l__chemmacros_ox_decimal_marker_comma_bool
+ {
+ \tl_set:Nx \l__chemmacros_tmpb_tl
+ { \fp_to_tl:N \l__chemmacros_tmpa_tl }
+ \tl_replace_once:Nnn \l__chemmacros_tmpb_tl { . } { {,} }
+ \tl_use:N \l__chemmacros_tmpb_tl
+ }
+ { \fp_to_tl:N \l__chemmacros_tmpa_tl }
+ \group_end:
+ }
+\cs_generate_variant:Nn \__chemmacros_fp_show:n { V }
+
+\cs_new_protected:Npn \__chemmacros_ox_write:nn #1#2
+ {
+ \tl_if_blank:nT { #1 }
+ { \msg_error:nnx { chemmacros } { ox } { oxidation~number~missing } }
+ \tl_if_blank:nT { #2 }
+ { \msg_error:nnx { chemmacros } { ox } { atom~missing } }
+ \ensuremath
+ {
+ \bool_if:NT \l__chemmacros_ox_super_bool
+ {
+ \chemmacros_text:n
+ {
+ #2
+ \c_math_toggle_token
+ \c_math_superscript_token
+ { \text { \tiny \__chemmacros_ox_process_number:n { #1 } } }
+ \c_math_toggle_token
+ }
+ }
+ \bool_if:NT \l__chemmacros_ox_side_bool
+ {
+ \chemmacros_text:n
+ { #2 ( \text { \__chemmacros_ox_process_number:n { #1 } } ) }
+ }
+ \bool_if:NT \l__chemmacros_ox_top_bool
+ {
+ \overset
+ {
+ \bool_if:NTF \l__chemmacros_ox_align_center_bool
+ { \clap } { \rlap }
+ {
+ \chemmacros_text:n
+ { \tiny \__chemmacros_ox_process_number:n { #1 } }
+ }
+ }
+ { \chemmacros_text:n { #2 } }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_top:
+ {
+ \bool_set_true:N \l__chemmacros_ox_top_bool
+ \bool_set_false:N \l__chemmacros_ox_super_bool
+ \bool_set_false:N \l__chemmacros_ox_side_bool
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_super:
+ {
+ \bool_set_false:N \l__chemmacros_ox_top_bool
+ \bool_set_true:N \l__chemmacros_ox_super_bool
+ \bool_set_false:N \l__chemmacros_ox_side_bool
+ }
+
+\cs_new_protected:Npn \__chemmacros_ox_pos_side:
+ {
+ \bool_set_false:N \l__chemmacros_ox_top_bool
+ \bool_set_false:N \l__chemmacros_ox_super_bool
+ \bool_set_true:N \l__chemmacros_ox_side_bool
+ }
+
+\keys_define:nn { chemmacros / ox }
+ {
+ pos .choice: ,
+ pos / top .code:n = \__chemmacros_ox_pos_top: ,
+ pos / super .code:n = \__chemmacros_ox_pos_super: ,
+ pos / side .code:n = \__chemmacros_ox_pos_side: ,
+ roman .bool_set:N = \l__chemmacros_ox_format_roman_bool ,
+ roman .default:n = true ,
+ parse .bool_set:N = \l__chemmacros_ox_parse_bool ,
+ parse .default:n = true ,
+ explicit-sign .bool_set:N = \l__chemmacros_ox_explicit_sign_bool ,
+ explicit-sign .default:n = true ,
+ decimal-marker .choice: ,
+ decimal-marker / comma .code:n =
+ { \bool_set_true:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
+ decimal-marker / point .code:n =
+ { \bool_set_false:N \l__chemmacros_ox_decimal_marker_comma_bool } ,
+ align .choice: ,
+ align / center .code:n = \bool_set_true:N \l__chemmacros_ox_align_center_bool ,
+ align / right .code:n = \bool_set_false:N \l__chemmacros_ox_align_center_bool
+ }
+
+% \ox[<keyval>]{<num>,<atom>}
+% \ox*[<keyval>]{<num>,<atom>} => always number on the side
+\cs_new_protected:Npn \chemmacros_ox:nnnn #1#2#3#4
+ {
+ \group_begin:
+ \tl_if_blank:nF { #1 } { \__chemmacros_ox_pos_super: }
+ \keys_set:nn { chemmacros / ox } { #2 }
+ \__chemmacros_ox_write:nn { #3 } { #4 }
+ \group_end:
+ }
+
+\NewDocumentCommand \ox { s o > { \SplitArgument { 1 } { , } } m }
+ {
+ \IfBooleanTF { #1 }
+ {
+ \IfNoValueTF { #2 }
+ { \chemmacros_ox:nnnn { #1 } { } #3 }
+ { \chemmacros_ox:nnnn { #1 } { #2 } #3 }
+ }
+ {
+ \IfNoValueTF { #2 }
+ { \chemmacros_ox:nnnn { } { } #3 }
+ { \chemmacros_ox:nnnn { } { #2 } #3 }
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% - oxidation arrows
+\tl_new:N \l__chemmacros_redox_begin_tl
+\tl_new:N \l__chemmacros_redox_end_tl
+\tl_new:N \l__chemmacros_redox_tikz_tl
+\tl_new:N \l__chemmacros_redox_shift_tl
+\tl_new:N \l__chemmacros_redox_anchor_tl
+\tl_new:N \l__chemmacros_redox_side_tl
+
+\fp_new:N \l__chemmacros_redox_shift_fp
+
+\dim_new:N \l__chemmacros_redox_sep_dim
+\dim_new:N \l__chemmacros_redox_sep_default_dim
+\dim_set:Nn \l__chemmacros_redox_sep_default_dim { .2em }
+\dim_new:N \l__chemmacros_redox_dist_dim
+\dim_set:Nn \l__chemmacros_redox_dist_dim {.6em}
+
+% place and name nodes:
+% \OX{<name>,<atom>}
+\NewDocumentCommand \OX { > { \SplitArgument { 1 } { , } } m }
+ { \chemmacros_redox_partner:nn #1 }
+
+\cs_new_protected:Npn \chemmacros_redox_partner:nn #1#2
+ {
+ \chemformula_latex_if:nTF { measuring@ }
+ {
+ \group_begin:
+ \tikz[baseline=(#1.base)]
+ { \node [inner~sep=0pt] (#1) { #2 } ; }
+ \group_end:
+ }
+ {
+ \tl_if_blank:nT { #1 }
+ { \msg_error:nnx { chemmacros } { OX } { node~name~missing } }
+ \tl_if_blank:nT { #2 }
+ { \msg_error:nnx { chemmacros } { OX } { atom~missing } }
+ \tikz[baseline=(#1.base),remember~picture]
+ { \node [inner~sep=0pt] (#1) { #2 } ; }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_redox_coordinates:nn #1#2
+ {
+ \tl_set:Nn \l__chemmacros_redox_begin_tl { #1 }
+ \tl_set:Nn \l__chemmacros_redox_end_tl { #2 }
+ }
+
+\cs_new_protected:Npn \chemmacros_redox:nnnnn #1#2#3#4#5
+ {
+ \tl_clear:N \l__chemmacros_redox_begin_tl
+ \tl_clear:N \l__chemmacros_redox_end_tl
+ \tl_clear:N \l__chemmacros_redox_tikz_tl
+ \__chemmacros_redox_coordinates:nn { #1 } { #2 }
+ \tl_if_blank:nF { #3 }
+ { \tl_set:Nn \l__chemmacros_redox_tikz_tl { #3 } }
+ \tl_if_blank:nTF { #4 }
+ {
+ \fp_set:Nn \l__chemmacros_redox_shift_fp { 1 }
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl { above }
+ \tl_set:Nn \l__chemmacros_redox_side_tl { north }
+ \dim_set_eq:NN
+ \l__chemmacros_redox_sep_dim
+ \l__chemmacros_redox_sep_default_dim
+ }
+ {
+ \fp_compare:nNnTF { #4 } < { 0 }
+ {
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl { below }
+ \tl_set:Nn \l__chemmacros_redox_side_tl { south }
+ \exp_args:NNo \dim_set:Nn \l__chemmacros_redox_sep_dim
+ { - \l__chemmacros_redox_sep_default_dim }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_redox_anchor_tl { above }
+ \tl_set:Nn \l__chemmacros_redox_side_tl { north }
+ \dim_set_eq:NN
+ \l__chemmacros_redox_sep_dim
+ \l__chemmacros_redox_sep_default_dim
+ }
+ \fp_set:Nn \l__chemmacros_redox_shift_fp { #4 }
+ }
+ \tl_set:Nn \l__chemmacros_redox_shift_tl
+ { \fp_to_tl:N \l__chemmacros_redox_shift_fp }
+ \tikz[remember~picture,overlay]
+ {
+ \chemmacros_tikz_draw:f { \tl_use:N \l__chemmacros_redox_tikz_tl }
+ ($
+ (\l__chemmacros_redox_begin_tl .
+ \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
+ $)
+ --
+ ++(0,\l__chemmacros_redox_shift_tl * \l__chemmacros_redox_dist_dim) -|
+ node [pos=.25,\l__chemmacros_redox_anchor_tl] { { #5 } }
+ ($
+ (\l__chemmacros_redox_end_tl .
+ \l__chemmacros_redox_side_tl)+(0,\l__chemmacros_redox_sep_dim)
+ $) ;
+ }
+ }
+
+\NewDocumentCommand \redox { > { \SplitArgument { 1 } { , } } r() o o G{} }
+ {
+ \IfNoValueT { #1 }
+ {
+ \msg_error:nnx { chemmacros } { redox }
+ { You~need~to~specify~coordinates }
+ }
+ \IfNoValueTF { #2 }
+ { \chemmacros_redox:nnnnn #1 { } { } { #4 } }
+ {
+ \IfNoValueTF { #3 }
+ { \chemmacros_redox:nnnnn #1 { #2 } { } { #4 } }
+ { \chemmacros_redox:nnnnn #1 { #2 } { #3 } { #4 } }
+ }
+ }
+
+% redox-keys
+\keys_define:nn { chemmacros / redox }
+ {
+ dist .dim_set:N = \l__chemmacros_redox_dist_dim ,
+ dist .default:n = { .6em } ,
+ sep .dim_set:N = \l__chemmacros_redox_sep_default_dim ,
+ sep .default:n = { .2em }
+ }
+
+% --------------------------------------------------------------------------- %
+% spectroscopy
+\tl_new:N \g__chemmacros_nmr_isotope_tl
+\tl_new:N \l__chemmacros_nmr_isotope_default_tl
+\tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { 1 }
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_tl
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_pre_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_pre_tl { ( }
+\tl_new:N \l__chemmacros_nmr_coupling_nuclei_post_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_post_tl { ) }
+\tl_new:N \l__chemmacros_nmr_coupling_bonds_tl
+\tl_new:N \l__chemmacros_nmr_coupling_bonds_pre_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_pre_tl { }
+\tl_set:Nn \l__chemmacros_nmr_coupling_bonds_post_tl { \! }
+\tl_new:N \l__chemmacros_nmr_coupling_symbol_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_symbol_tl { J }
+\tl_new:N \g__chemmacros_nmr_element_coupled_tl
+\tl_new:N \g__chemmacros_nmr_element_tl
+\tl_new:N \l__chemmacros_nmr_element_default_tl
+\tl_set:Nn \l__chemmacros_nmr_element_default_tl { H }
+\tl_new:N \l__chemmacros_nmr_format_tl
+\tl_new:N \l__chemmacros_nmr_delta_tl
+\tl_new:N \l__chemmacros_nmr_coupling_unit_tl
+\tl_set:Nn \l__chemmacros_nmr_coupling_unit_tl { \hertz }
+\tl_new:N \l__chemmacros_nmr_unit_tl
+\tl_set:Nn \l__chemmacros_nmr_unit_tl { \mega\hertz }
+\tl_new:N \l__chemmacros_nmr_list_setup_tl
+\tl_set:Nn \l__chemmacros_nmr_list_setup_tl
+ {
+ \topsep\z@skip \partopsep\z@skip
+ \itemsep\z@ \parsep\z@ \itemindent\z@
+ \leftmargin\z@
+ }
+\tl_new:N \l__chemmacros_nmr_position_tl
+\tl_new:N \l__chemmacros_nmr_element_method_connector_tl
+\tl_set:Nn \l__chemmacros_nmr_element_method_connector_tl {-}
+\tl_new:N \l__chemmacros_nmr_method_tl
+\tl_set:Nn \l__chemmacros_nmr_method_tl {NMR}
+
+\bool_new:N \l__chemmacros_nmr_coupling_nuclei_sub_bool
+\bool_new:N \l__chemmacros_nmr_frequency_bool
+\bool_new:N \l__chemmacros_nmr_solvent_bool
+\bool_new:N \l__chemmacros_nmr_delimiters_bool
+\bool_new:N \l__chemmacros_nmr_comma_bool
+\bool_new:N \l__chemmacros_nmr_inner_bool
+\bool_new:N \l__chemmacros_nmr_position_side_bool
+\bool_new:N \l__chemmacros_nmr_parse_bool
+\bool_set_true:N \l__chemmacros_nmr_parse_bool
+\bool_new:N \l__chemmacros_nmr_list_bool
+\bool_new:N \l__chemmacros_nmr_use_equal_bool
+\bool_new:N \l__chemmacros_nmr_custom_command_active_bool
+\bool_new:N \l__chemmacros_nmr_custom_command_used_bool
+
+\cs_new_protected:Npn \__chemmacros_nmr_nucleus:nn #1#2
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
+ \tl_if_in:nnTF { #2 } { [ }
+ { \__chemmacros_nmr_element:w #2 \q_stop }
+ {
+ \tl_gset:No \g__chemmacros_nmr_element_tl { #2 }
+ \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_nmr_nucleus:nn { VV }
+
+\cs_new_protected:Npn \__chemmacros_nmr_nucleus:w #1,#2 \q_stop
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_isotope_tl { #1 }
+ \tl_if_in:nnTF { #2 } { [ }
+ { \__chemmacros_nmr_element:w #2 \q_stop }
+ {
+ \tl_gset:No \g__chemmacros_nmr_element_tl { #2 }
+ \tl_gclear:N \g__chemmacros_nmr_element_coupled_tl
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_element:w #1[#2] \q_stop
+ {
+ \tl_gset:Nn \g__chemmacros_nmr_element_tl { #1 }
+ \tl_gset:Nn \g__chemmacros_nmr_element_coupled_tl { #2 }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_default_nucleus:w #1,#2 \q_stop
+ {
+ \tl_set:Nn \l__chemmacros_nmr_isotope_default_tl { #1 }
+ \tl_set:Nn \l__chemmacros_nmr_element_default_tl { #2 }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_base:nn #1#2
+ {
+ \tl_if_blank:VF \g__chemmacros_nmr_element_coupled_tl
+ {
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { \{ }
+ \tl_put_right:Nn \g__chemmacros_nmr_element_coupled_tl { \} }
+ }
+ \tl_put_left:Nn \g__chemmacros_nmr_element_coupled_tl { #2 }
+ \iupac { ^ { #1 } }
+ \bool_if:NTF \l__chemmacros_nmr_parse_bool
+ { \chemformula_ch:nV {} \g__chemmacros_nmr_element_coupled_tl }
+ { \chemmacros_atom:V \g__chemmacros_nmr_element_coupled_tl }
+ \tl_use:N \l__chemmacros_nmr_element_method_connector_tl
+ \tl_use:N \l__chemmacros_nmr_method_tl
+ }
+\cs_generate_variant:Nn \__chemmacros_nmr_base:nn { VV }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency:n #1
+ {
+ \tl_if_in:nnTF { #1 } { , }
+ { \__chemmacros_nmr_frequency_aux_i:w #1 \q_stop }
+ { \__chemmacros_nmr_frequency_aux_ii:n { #1 } }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_i:w #1,#2 \q_stop
+ { \SI { #1 } { #2 } }
+
+\cs_new_protected:Npn \__chemmacros_nmr_frequency_aux_ii:n #1
+ { \SI { #1 } { \tl_use:N \l__chemmacros_nmr_unit_tl } }
+
+\cs_new_eq:NN \__chemmacros_nmr_number:n \use:n
+\cs_new_eq:NN \__chemmacros_nmr_position:n \use:n
+
+\keys_define:nn { chemmacros / nmr }
+ {
+ unit .tl_set:N = \l__chemmacros_nmr_unit_tl ,
+ unit .default:n = \mega\hertz ,
+ nucleus .code:n =
+ { \__chemmacros_nmr_default_nucleus:w #1 \q_stop } ,
+ nucleus .default:n = { 1,H } ,
+ format .tl_set:N = \l__chemmacros_nmr_format_tl ,
+ method .tl_set:N = \l__chemmacros_nmr_method_tl ,
+ connector .tl_set:N = \l__chemmacros_nmr_element_method_connector_tl ,
+ pos-number .choice: ,
+ pos-number / sub .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl { _ }
+ \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
+ pos-number / super .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl { ^ }
+ \bool_set_false:N \l__chemmacros_nmr_position_side_bool ,
+ pos-number / side .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_position_tl { - }
+ \bool_set_true:N \l__chemmacros_nmr_position_side_bool ,
+ coupling-unit .tl_set:N = \l__chemmacros_nmr_coupling_unit_tl ,
+ coupling-pos .choice: ,
+ coupling-pos / sub .code:n =
+ \bool_set_true:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
+ coupling-pos / side .code:n =
+ \bool_set_false:N \l__chemmacros_nmr_coupling_nuclei_sub_bool ,
+ coupling-nuclei-pre .tl_set:N =
+ \l__chemmacros_nmr_coupling_nuclei_pre_tl ,
+ coupling-nuclei-post .tl_set:N =
+ \l__chemmacros_nmr_coupling_nuclei_post_tl ,
+ coupling-bonds-pre .tl_set:N =
+ \l__chemmacros_nmr_coupling_bonds_pre_tl ,
+ coupling-bonds-post .tl_set:N =
+ \l__chemmacros_nmr_coupling_bonds_post_tl ,
+ coupling-symbol .tl_set:N =
+ \l__chemmacros_nmr_coupling_symbol_tl ,
+ atom-number-cs .code:n =
+ \cs_set_eq:NN \__chemmacros_nmr_number:n #1 ,
+ coupling-pos-cs .code:n =
+ \cs_set_eq:NN \__chemmacros_nmr_position:n #1 ,
+ parse .bool_set:N = \l__chemmacros_nmr_parse_bool ,
+ delta .code:n =
+ \tl_set:Nn \l__chemmacros_nmr_delta_tl { \, #1 } ,
+ list .bool_set:N = \l__chemmacros_nmr_list_bool ,
+ list .default:n = true ,
+ list-setup .tl_set:N = \l__chemmacros_nmr_list_setup_tl ,
+ use-equal .bool_set:N = \l__chemmacros_nmr_use_equal_bool ,
+ use-equal .default:n = true
+ }
+
+\prop_new:N \l__chemmacros_nmr_prop
+
+\cs_new_protected:Npn \chemmacros_new_nmr:Nn #1#2
+ {
+ \bool_if:nTF
+ {
+ \prop_if_in_p:Nn \l__chemmacros_nmr_prop { #1 }
+ ||
+ \cs_if_exist_p:N #1
+ }
+ { \msg_error:nnn { chemmacros } { new-nmr } { #1 } }
+ {
+ \prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
+ \NewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_nmr:Nn #1#2
+ {
+ \prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
+ \cs_if_exist:NTF #1
+ {
+ \RenewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ {
+ \NewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_nmr:Nn #1#2
+ {
+ \bool_if:nTF
+ {
+ \prop_if_in_p:Nn \l__chemmacros_nmr_prop { #1 }
+ &&
+ \cs_if_exist_p:N #1
+ }
+ {
+ \prop_put:Nnn \l__chemmacros_nmr_prop { #1 } { #2 }
+ \RenewDocumentCommand #1 { s }
+ { \IfBooleanTF {##1} { \NMR*{#2} } { \NMR{#2} } }
+ }
+ { \msg_error:nnn { chemmacros } { renew-nmr } { #1 } }
+ }
+
+\NewDocumentCommand \NewChemNMR { mm }
+ { \chemmacros_new_nmr:Nn #1 { #2 } }
+
+\NewDocumentCommand \RenewChemNMR { mm }
+ { \chemmacros_renew_nmr:Nn #1 { #2 } }
+
+\NewDocumentCommand \DeclareChemNMR { mm }
+ { \chemmacros_define_nmr:Nn #1 { #2 } }
+
+\NewDocumentCommand \NMR { s G{} D(){} O{} }
+ {
+ \IfBooleanTF { #1 }
+ { \chemmacros_nmr:nnnn { * } { #2 } { #3 } { #4 } }
+ { \chemmacros_nmr:nnnn { } { #2 } { #3 } { #4 } }
+ }
+
+\AtBeginDocument
+ {
+ % \NMR{<num>,<elem>}(<num>,<unit>)[<solvent>] ALL arguments are optional
+ % \NMR* same but without ": $\delta$" at end
+ \cs_new_protected:Npn \chemmacros_nmr:nnnn #1#2#3#4
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool { \item \scan_stop: }
+ \group_begin:
+ \chemmacros_leave_vmode:
+ \bool_set_false:N \l__chemmacros_nmr_frequency_bool
+ \bool_set_false:N \l__chemmacros_nmr_solvent_bool
+ \tl_if_empty:nF { #3 }
+ { \bool_set_true:N \l__chemmacros_nmr_frequency_bool }
+ \tl_if_empty:nF { #4 }
+ { \bool_set_true:N \l__chemmacros_nmr_solvent_bool }
+ \bool_if:nT
+ {
+ \l__chemmacros_nmr_frequency_bool
+ ||
+ \l__chemmacros_nmr_solvent_bool
+ }
+ { \bool_set_true:N \l__chemmacros_nmr_delimiters_bool }
+ \bool_if:nT
+ {
+ \l__chemmacros_nmr_frequency_bool
+ &&
+ \l__chemmacros_nmr_solvent_bool
+ }
+ { \bool_set_true:N \l__chemmacros_nmr_comma_bool }
+ \tl_if_empty:nTF { #2 }
+ {
+ \__chemmacros_nmr_nucleus:VV
+ \l__chemmacros_nmr_isotope_default_tl
+ \l__chemmacros_nmr_element_default_tl
+ }
+ { \__chemmacros_nmr_nucleus:w #2 \q_stop }
+ \mode_if_math:TF
+ {
+ \text
+ {
+ \group_begin:
+ \tl_use:N \l__chemmacros_nmr_format_tl
+ \__chemmacros_nmr_base:VV
+ \g__chemmacros_nmr_isotope_tl
+ \g__chemmacros_nmr_element_tl
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ~ ( }
+ \bool_if:NT \l__chemmacros_nmr_frequency_bool
+ { \__chemmacros_nmr_frequency:n { #3 } }
+ \bool_if:NT \l__chemmacros_nmr_comma_bool
+ { , ~ }
+ \bool_if:NT \l__chemmacros_nmr_solvent_bool
+ { \chemmacros_atom:n { #4 } }
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ) }
+ \tl_if_blank:nT { #1 } { : ~ }
+ \group_end:
+ }
+ \tl_if_blank:nT { #1 }
+ {
+ \delta
+ \text { \l__chemmacros_nmr_delta_tl }
+ \bool_if:NT \l__chemmacros_nmr_use_equal_bool { = }
+ }
+ }
+ {
+ \group_begin:
+ \tl_use:N \l__chemmacros_nmr_format_tl
+ \__chemmacros_nmr_base:VV
+ \g__chemmacros_nmr_isotope_tl
+ \g__chemmacros_nmr_element_tl
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ~ ( }
+ \bool_if:NT \l__chemmacros_nmr_frequency_bool
+ { \__chemmacros_nmr_frequency:n { #3 } }
+ \bool_if:NT \l__chemmacros_nmr_comma_bool
+ { , ~ }
+ \bool_if:NT \l__chemmacros_nmr_solvent_bool
+ {
+ \bool_if:NTF \l__chemmacros_nmr_parse_bool
+ { \chemformula_ch:nn { } { #4 } }
+ { #4 }
+ }
+ \bool_if:NT \l__chemmacros_nmr_delimiters_bool
+ { ) }
+ \tl_if_blank:nT { #1 } { : }
+ \group_end:
+ \tl_if_blank:nT { #1 }
+ {
+ \tl_use:N \c_space_tl
+ \c_math_toggle_token
+ \delta
+ \c_math_toggle_token
+ \l__chemmacros_nmr_delta_tl
+ \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = }
+ }
+ \bool_if:NF \l__chemmacros_nmr_comma_bool
+ { \tl_if_blank:nT { #1 } { \chemmacros_xspace: } }
+ }
+ \group_end:
+ }
+ }
+
+\NewDocumentCommand \chemmacros_data:w { smo }
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool { \item }
+ {
+ \tl_use:N \l__chemmacros_nmr_format_tl #2
+ \IfNoValueF { #3 } { ~ ( #3 ) }
+ \IfBooleanT { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { : } }
+ }
+ \IfBooleanF { #1 } { \bool_if:NT \l__chemmacros_nmr_use_equal_bool { ~ = } }
+ }
+
+\cs_new_protected:Npn \chemmacros_val:n #1
+ {
+ \tl_if_in:nnTF { #1 } { -- }
+ { \chemmacros_val_aux:w #1 \q_nil }
+ { \num { #1 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_val_aux:w #1--#2 \q_nil
+ { \numrange { #1 } { #2 } }
+
+\NewDocumentEnvironment { experimental } { o }
+ {
+ \group_begin:
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / nmr } { #1 } }
+ \bool_set_true:N \l__chemmacros_nmr_inner_bool
+ \cs_set_eq:NN \# \chemmacros_nmr_number:n
+ \cs_set_eq:NN \pos \chemmacros_nmr_position:n
+ \cs_set_eq:NN \J \chemmacros_nmr_coupling:w
+ \cs_set_eq:NN \data \chemmacros_data:w
+ \cs_set_eq:NN \val \chemmacros_val:n
+ \bool_if:NT \l__chemmacros_nmr_list_bool
+ { \list {} { \l__chemmacros_nmr_list_setup_tl } }
+ }
+ {
+ \bool_if:NT \l__chemmacros_nmr_list_bool
+ { \endlist }
+ \group_end:
+ \chemmacros_ignore_spaces:
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_number:n #1
+ {
+ \__chemmacros_nmr_number:n { #1 } \,
+ \chemmacros_atom:V \g__chemmacros_nmr_element_tl
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_position:n #1
+ {
+ \chemmacros_chemformula:x
+ {
+ \exp_not:V \g__chemmacros_nmr_element_tl
+ \bool_if:NF \l__chemmacros_nmr_position_side_bool
+ {
+ \exp_not:V \l__chemmacros_nmr_position_tl
+ \exp_not:n { {#1} }
+ }
+ }
+ \bool_if:NT \l__chemmacros_nmr_position_side_bool
+ {
+ \tl_use:N \l__chemmacros_nmr_position_tl
+ \__chemmacros_nmr_position:n { #1 }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_nmr_coupling:w
+ {
+ \tl_clear:N \l__chemmacros_nmr_coupling_nuclei_tl
+ \tl_clear:N \l__chemmacros_nmr_coupling_bonds_tl
+ \peek_meaning:NTF (
+ { \__chemmacros_nmr_coupling:w }
+ { \__chemmacros_nmr_coupling_aux_i:w }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling:w (#1;#2)
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_bonds_tl
+ {
+ \l__chemmacros_nmr_coupling_bonds_pre_tl
+ #1
+ \l__chemmacros_nmr_coupling_bonds_post_tl
+ }
+ \bool_if:NTF \l__chemmacros_nmr_coupling_nuclei_sub_bool
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
+ {
+ \c_math_subscript_token
+ { \chemmacros_chemformula:n {#2} }
+ }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_nmr_coupling_nuclei_tl
+ {
+ \l__chemmacros_nmr_coupling_nuclei_pre_tl
+ \chemmacros_chemformula:n {#2}
+ \l__chemmacros_nmr_coupling_nuclei_post_tl
+ }
+ }
+ \__chemmacros_nmr_coupling_aux_i:w
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_i:w
+ {
+ \peek_meaning:NTF [
+ { \__chemmacros_nmr_coupling_aux_ii:w }
+ { \__chemmacros_nmr_coupling_aux_iii:n }
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_ii:w [#1]#2
+ {
+ \group_begin:
+ \sisetup
+ {
+ list-final-separator={,~},
+ list-pair-separator={,~},
+ list-units=single
+ }
+ \c_math_toggle_token
+ ^{ \l__chemmacros_nmr_coupling_bonds_tl }
+ \l__chemmacros_nmr_coupling_symbol_tl
+ \l__chemmacros_nmr_coupling_nuclei_tl = \SIlist{#2}{#1}
+ \c_math_toggle_token
+ \group_end:
+ }
+
+\cs_new_protected:Npn \__chemmacros_nmr_coupling_aux_iii:n #1
+ {
+ \group_begin:
+ \sisetup
+ {
+ list-final-separator={,~},
+ list-pair-separator={,~},
+ list-units=single
+ }
+ \c_math_toggle_token
+ ^{ \l__chemmacros_nmr_coupling_bonds_tl }
+ \l__chemmacros_nmr_coupling_symbol_tl
+ \l__chemmacros_nmr_coupling_nuclei_tl
+ = \exp_args:Nno \SIlist { #1 } { \l__chemmacros_nmr_coupling_unit_tl }
+ \c_math_toggle_token
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+% deprecated mhName:
+\keys_define:nn { chemmacros }
+ { mhName .code:n = \chemmacros_option_deprecated:n { mhName } }
+
+% --------------------------------------------------------------------------- %
+% - phases
+\bool_new:N \l__chemmacros_phases_sub_bool
+\dim_new:N \l__chemmacros_phases_space_dim
+\dim_set:Nn \l__chemmacros_phases_space_dim { .1333 em }
+\prop_new:N \l__chemmacros_phases_prop
+\prop_new:N \l__chemmacros_phases_german_prop
+
+\keys_define:nn { chemmacros / phases }
+ {
+ pos .choice: ,
+ pos / sub .code:n = \bool_set_true:N \l__chemmacros_phases_sub_bool ,
+ pos / side .code:n = \bool_set_false:N \l__chemmacros_phases_sub_bool ,
+ space .dim_set:N = \l__chemmacros_phases_space_dim
+ }
+
+\cs_new_protected:Npn \chemmacros_new_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \cs_if_free:NF #1
+ { \msg_error:nnn {chemmacros} {new-phase} {#1} }
+ \exp_args:Nx \@trnslt@declare@translation
+ { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
+ \__chemmacros_define_phase:Nx #1
+ {
+ \exp_not:N \chemmacros_translate:n
+ { phase-\l__chemmacros_tmpa_tl }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \exp_args:Nx \@trnslt@declare@translation
+ { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
+ \__chemmacros_define_phase:Nx #1
+ {
+ \exp_not:N \chemmacros_translate:n
+ { phase-\l__chemmacros_tmpa_tl }
+ }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_phase:Nn #1#2
+ {
+ \tl_set:Nx \l__chemmacros_tmpa_tl
+ { \chemmacros_remove_backslash:N #1 }
+ \cs_if_exist:NF #1
+ { \msg_error:nnn {chemmacros} {renew-phase} {#1} }
+ \exp_args:Nx \@trnslt@declare@translation
+ { phase-\l__chemmacros_tmpa_tl } {fallback} {#2}
+ \__chemmacros_define_phase:Nx #1
+ {
+ \exp_not:N \chemmacros_translate:n
+ { phase-\l__chemmacros_tmpa_tl }
+ }
+ }
+
+\NewDocumentCommand \NewChemPhase { mom }
+ { \chemmacros_new_phase:Nn #1 {#3} }
+
+\NewDocumentCommand \DeclareChemPhase { mom }
+ { \chemmacros_define_phase:Nn #1 {#3} }
+
+\NewDocumentCommand \RenewChemPhase { mom }
+ { \chemmacros_renew_phase:Nn #1 {#3} }
+
+\cs_new_protected:Npn \__chemmacros_define_phase:Nn #1#2
+ {
+ \cs_if_exist:NF #1 { \cs_new:Npn #1 {} }
+ \DeclareDocumentCommand #1 { o }
+ {
+ \bool_if:NTF \l__chemmacros_phases_sub_bool
+ {
+ \bool_if:NTF \l_chemformula_inside_ch_bool
+ { \chemformula_subscript:n { ( #2 \IfNoValueF {##1} {,~##1} ) } }
+ {
+ \ensuremath
+ {
+ \c_math_subscript_token
+ { \text { ( #2 \IfNoValueF {##1} {,~##1} ) } }
+ }
+ }
+ }
+ {
+ \ensuremath
+ {
+ \skip_horizontal:N \l__chemmacros_phases_space_dim
+ \text { ( #2 \IfNoValueF {##1} {,~##1} ) }
+ }
+ }
+ }
+ }
+\cs_generate_variant:Nn \__chemmacros_define_phase:Nn { Nx }
+
+\NewChemPhase \sld {s}
+\NewChemPhase \lqd {l}
+\NewChemPhase \gas {g}
+\NewChemPhase \aq {aq}
+
+\cs_new_protected:Npn \chemmacros_phase:n #1
+ {
+ \bool_if:NTF \l__chemmacros_phases_sub_bool
+ { \ensuremath { \c_math_subscript_token { \text { (#1) } } } }
+ {
+ \ensuremath
+ {
+ \skip_horizontal:N \l__chemmacros_phases_space_dim
+ \text { (#1) }
+ }
+ }
+ }
+
+\NewDocumentCommand \phase { m }
+ { \chemmacros_phase:n {#1} }
+
+% --------------------------------------------------------------------------
+% reaction environments
+\cs_new_protected:Npn \__chemmacros_record_for_lor:nnnnn #1#2#3#4#5
+ {
+ \tl_if_eq:nnT { #1 } { reaction }
+ {
+ \group_begin:
+ % we need to prevent \Hy@make@anchor from being written to the lor
+ % file:
+ \bool_if:NT \l__chemmacros_hyperref_bool
+ { \cs_set:Npn \Hy@make@anchor {} }
+ \addcontentsline { lor } { reaction }
+ {
+ \tl_use:N \l__chemmacros_reaction_lorname_tl
+ \tl_use:N \c_space_tl
+ #2 #3 #4 #5
+ \tl_use:N \g__chemmacros_reaction_description_tl
+ }
+ \tl_gclear:N \g__chemmacros_reaction_description_tl
+ \group_end:
+ }
+ }
+
+% redefine mathtools' command \MT_define_tagform:nwnn to ensure we add an
+% entry to the list of reactions even if the user redefines the reaction tag
+% this should probably be done via patching...
+\AfterPackage* { mathtools }
+ {
+ \cs_set_protected:Npn \MT_define_tagform:nwnn #1[#2]#3#4
+ {
+ \@namedef{MT_tagform_#1:n}##1
+ {
+ % this is the original part:
+ \maketag@@@{#3\ignorespaces#2{##1}\unskip\@@italiccorr#4}
+ % this is added => this disturbs hyperref:
+ \__chemmacros_record_for_lor:nnnnn
+ { #1 } { #3 } { #2 } { ##1 } { #4 }
+ }
+ }
+ }
+
+\tl_new:N \g__chemmacros_reaction_description_tl
+
+\cs_new_protected:Npn \chemmacros_add_reaction_description:n #1
+ {
+ \tl_if_blank:nF { #1 }
+ { \tl_gset:Nn \g__chemmacros_reaction_description_tl { : ~ #1 } }
+ }
+
+\NewDocumentCommand \AddRxnDesc { m }
+ { \chemmacros_add_reaction_description:n { #1 } }
+
+% define \listofreactions
+\tl_new:N \l__chemmacros_reaction_lorname_tl
+\tl_new:N \reactionlistname
+\tl_new:N \l__chemmacros_reaction_heading_tl
+
+\cs_new:Npn \__chemmacros_reaction_heading:n #1
+ { \l__chemmacros_reaction_heading_tl { #1 } }
+\cs_generate_variant:Nn \__chemmacros_reaction_heading:n { V }
+
+\cs_new_protected:Npn \listofreactions
+ {
+ \__chemmacros_reaction_heading:V \reactionlistname
+ \@starttoc { lor }
+ }
+
+\cs_new_protected:Npn \l@reaction #1#2
+ { \@dottedtocline { 1 } { 1.5em } { 2.3em } { #1 } { #2 } }
+
+% create tagform
+\newtagform { reaction } { \{ } { \} }
+\newcounter { chemmacros_save_reaction }
+\newcounter { reaction }
+
+% switch to reaction tags
+\cs_new_protected:Npn \__chemmacros_begin_reaction:
+ {
+ % create individual names for `hyperref':
+ \bool_if:NT \l__chemmacros_hyperref_bool
+ {
+ \cs_set:Npn \theHequation
+ { R . \theHsection . \arabic { reaction } }
+ }
+ % enable labelformat `reaction':
+ \bool_if:NT \l__chemmacros_varioref_bool
+ { \cs_set_eq:NN \p@equation \p@reaction }
+ \setcounter { chemmacros_save_reaction } { \value { equation } }
+ \setcounter { equation } { \value { reaction } }
+ \usetagform { reaction }
+ }
+
+% switch back to equation tags
+\cs_new_protected:Npn \__chemmacros_end_reaction:
+ {
+ \setcounter { reaction } { \value { equation } }
+ \setcounter { equation } { \value { chemmacros_save_reaction } }
+ }
+
+% --------------------------------------------------------------------------- %
+\bool_new:N \l__chemmacros_reactions_star_bool
+\bool_new:N \l__chemmacros_reactions_args_bool
+
+\keys_define:nn { chemmacros / reaction }
+ {
+ star .bool_set:N = \l__chemmacros_reactions_star_bool ,
+ star .default:n = true ,
+ arg .bool_set:N = \l__chemmacros_reactions_args_bool ,
+ arg .default:n = true ,
+ list-name .tl_set:N = \reactionlistname ,
+ list-entry .code:n =
+ \tl_set:Nn \l__chemmacros_reaction_lorname_tl { #1 } ,
+ list-heading .tl_set:N = \l__chemmacros_reaction_heading_tl
+ }
+
+% \DeclareChemReaction[<keyval>]{<name>}{<type>}
+\cs_new_protected:Npn \__chemmacros_define_reaction:Nnnn #1#2#3#4
+ {
+ \bool_set_false:N \l__chemmacros_reactions_star_bool
+ \bool_set_false:N \l__chemmacros_reactions_args_bool
+ \keys_set:nn { chemmacros / reaction } { #2 }
+ \bool_if:NTF \l__chemmacros_reactions_args_bool
+ {
+ #1 { #3 } [ 2 ] []
+ {
+ \__chemmacros_begin_reaction:
+ \AddRxnDesc { ##1 }
+ \begin { #4 } { ##2 }
+ \chemmacros_equation_chemformula:V \BODY
+ \end{ #4 }
+ \__chemmacros_end_reaction:
+ }
+ \bool_if:NT \l__chemmacros_reactions_star_bool
+ {
+ #1 { #3* } [ 1 ]
+ {
+ \begin { #4* } { ##1 }
+ \chemmacros_equation_chemformula:V \BODY
+ \end { #4* }
+ }
+ }
+ }
+ {
+ #1 { #3 } [ 1 ] []
+ {
+ \__chemmacros_begin_reaction:
+ \AddRxnDesc { ##1 }
+ \begin { #4 }
+ \chemmacros_equation_chemformula:V \BODY
+ \end { #4 }
+ \__chemmacros_end_reaction:
+ }
+ \bool_if:NT \l__chemmacros_reactions_star_bool
+ {
+ #1 { #3* }
+ {
+ \begin { #4* }
+ \chemmacros_equation_chemformula:V \BODY
+ \end { #4* }
+ }
+ }
+ }
+ \ignorespaces
+ }
+
+\cs_new_protected:Npn \chemmacros_define_reaction:nnn #1#2#3
+ {
+ \cs_if_exist:cTF { #2 }
+ { \__chemmacros_define_reaction:Nnnn \RenewEnviron { #1 } { #2 } { #3 } }
+ { \__chemmacros_define_reaction:Nnnn \NewEnviron { #1 } { #2 } { #3 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_new_reaction:nnn #1#2#3
+ {
+ \cs_if_exist:cTF { #2 }
+ { \msg_error:nnx { chemmacros } { already-defined } { #2 } }
+ { \__chemmacros_define_reaction:Nnnn \NewEnviron { #1 } { #2 } { #3 } }
+ }
+
+\cs_new_protected:Npn \chemmacros_renew_reaction:nnn #1#2#3
+ {
+ \cs_if_exist:cTF { #2 }
+ { \__chemmacros_define_reaction:Nnnn \RenewEnviron { #1 } { #2 } { #3 } }
+ { \msg_error:nnx { chemmacros } { not-defined } { #2 } }
+ }
+
+\NewDocumentCommand \NewChemReaction { O{} m m }
+ { \chemmacros_new_reaction:nnn { #1 } { #2 } { #3 } }
+\NewDocumentCommand \RenewChemReaction { O{} m m }
+ { \chemmacros_renew_reaction:nnn { #1 } { #2 } { #3 } }
+\NewDocumentCommand \DeclareChemReaction { O{} m m }
+ { \chemmacros_declare_reaction:nnn { #1 } { #2 } { #3 } }
+\DeclareChemDeprecated \newreaction \NewChemReaction
+
+\cs_new_protected:Npn \chemmacros_equation_chemformula:n #1
+ { \chemformula_ch:nn { } { #1 } }
+\cs_generate_variant:Nn \chemmacros_equation_chemformula:n { V }
+
+% predefined:
+\NewChemReaction [ star ] { reaction } { equation }
+\NewChemReaction [ star ] { reactions } { align }
+
+% --------------------------------------------------------------------------
+% thermodynamics et.al.
+% \standardstate as defined by the chemstyle package. Thanks to Joseph Wright
+% the `chemstyle' provides it with \providecommand so it doesn't matter which
+% package defines it first
+\ProvideDocumentCommand \standardstate {}
+ { { \ensuremath { \chemmacros_standardstate: } } }
+
+\cs_new_protected:Npn \chemmacros_standardstate:
+ { \mathpalette \chemmacros_standardstate_aux: \circ }
+
+\cs_new_protected:Npn \chemmacros_standardstate_aux: #1#2
+ {
+ \ooalign
+ {
+ \tex_hfil:D
+ \c_math_toggle_token #1- \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ \tex_hfil:D
+ \c_math_toggle_token #1#2 \c_math_toggle_token
+ \tex_hfil:D
+ \tex_cr:D
+ }
+ }
+
+\cs_new_protected:Npn \changestate
+ { \mathop{} \! \chemDelta }
+
+% --------------------------------------------------------------------------
+% \State
+\tl_new:N \l__chemmacros_State_delta_tl
+\tl_set:Nn \l__chemmacros_State_delta_tl { \changestate }
+\tl_new:N \l__chemmacros_State_exponent_tl
+\tl_set:Nn \l__chemmacros_State_exponent_tl { \standardstate }
+
+\bool_new:N \l__chemmacros_State_delta_bool
+\bool_set_true:N \l__chemmacros_State_delta_bool
+\bool_new:N \l__chemmacros_State_subscript_left_bool
+\bool_set_true:N \l__chemmacros_State_subscript_left_bool
+\bool_new:N \l__chemmacros_State_exponent_bool
+\bool_set_true:N \l__chemmacros_State_exponent_bool
+
+\keys_define:nn { chemmacros / state }
+ {
+ delta .code:n =
+ {
+ \exp_args:Nf \tl_if_eq:nnTF { #1 } { false }
+ { \bool_set_false:N \l__chemmacros_State_delta_bool }
+ {
+ \bool_set_true:N \l__chemmacros_State_delta_bool
+ \tl_set:Nn \l__chemmacros_State_delta_tl { #1 }
+ }
+ } ,
+ subscript-left .bool_set:N = \l__chemmacros_State_subscript_left_bool ,
+ subscript-left .default:n = true ,
+ exponent .code:n =
+ {
+ \exp_args:Nf \tl_if_eq:nnTF { #1 } { false }
+ { \bool_set_false:N \l__chemmacros_State_exponent_bool }
+ {
+ \bool_set_true:N \l__chemmacros_State_exponent_bool
+ \tl_set:Nn \l__chemmacros_State_exponent_tl { #1 }
+ }
+ } ,
+ exponent .default:n = \standardstate
+ }
+
+% old syntax (v1.1):
+% \State[<exp>,<Delta>,<subscript pos>]{<Symbol>}{<subscript>}
+% old syntax (v2.0):
+% \State[<keyval>]{<Symbol>}{<subscript>}
+% {<subscript>} is an optional argument!
+\cs_new_protected:Npn \chemmacros_state:nnn #1#2#3
+ {
+ \group_begin:
+ \keys_set:nn { chemmacros / state } { #1 }
+ \ensuremath
+ {
+ \bool_if:NT \l__chemmacros_State_delta_bool
+ { \tl_use:N \l__chemmacros_State_delta_tl }
+ \bool_if:NT \l__chemmacros_State_subscript_left_bool
+ { \c_math_subscript_token { \text { #3 } } }
+ #2
+ \bool_if:NF \l__chemmacros_State_subscript_left_bool
+ { \c_math_subscript_token { \text { #3 } } }
+ \bool_if:NT \l__chemmacros_State_exponent_bool
+ { ^ { \tl_use:N \l__chemmacros_State_exponent_tl } }
+ }
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_state:nnn { xnV }
+
+\NewDocumentCommand \State { s O{} m G{} }
+ {
+ \group_begin:
+ \IfBooleanT { #1 }
+ {
+ \keys_set:nn { chemmacros / state }
+ { subscript-left = false , exponent = }
+ }
+ \chemmacros_state:nnn { #2 } { #3 } { #4 }
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+\tl_new:N \l__chemmacros_thermod_subscript_left_tl
+\tl_new:N \l__chemmacros_thermod_subscript_left_default_tl
+\tl_new:N \l__chemmacros_thermod_subscript_tl
+\tl_new:N \l__chemmacros_thermod_subscript_default_tl
+\tl_new:N \l__chemmacros_thermod_unit_tl
+\tl_new:N \l__chemmacros_thermod_exponent_tl
+\tl_new:N \l__chemmacros_thermod_exponent_default_tl
+\tl_set:Nn \l__chemmacros_thermod_exponent_default_tl { \standardstate }
+\tl_new:N \l__chemmacros_thermod_delta_tl
+\tl_new:N \l__chemmacros_thermod_delta_default_tl
+\tl_set:Nn \l__chemmacros_thermod_delta_default_tl { \changestate }
+
+\bool_new:N \l__chemmacros_renewstate_bool
+\bool_new:N \l__chemmacros_state_overwrite_error_bool
+
+\keys_define:nn { chemmacros }
+ {
+ State / subscript .choice: ,
+ State / subscript / left .code:n =
+ { \tl_set:Nn \l__chemmacros_thermod_subscript_left_tl { true } } ,
+ State / subscript / right .code:n =
+ { \tl_set:Nn \l__chemmacros_thermod_subscript_left_tl { false } } ,
+ State / exponent .tl_set:N =
+ \l__chemmacros_thermod_exponent_tl ,
+ State / delta .tl_set:N =
+ \l__chemmacros_thermod_delta_tl ,
+ State / unit .tl_set:N =
+ \l__chemmacros_thermod_unit_tl ,
+ setnewstate / subscript-left .tl_set:N =
+ \l__chemmacros_thermod_subscript_left_default_tl ,
+ setnewstate / subscript .tl_set:N =
+ \l__chemmacros_thermod_subscript_default_tl ,
+ setnewstate / exponent .tl_set:N =
+ \l__chemmacros_thermod_exponent_default_tl ,
+ setnewstate / delta .tl_set:N =
+ \l__chemmacros_thermod_delta_default_tl
+ }
+
+% \NewChemState{<name>}[<keyval>]{<symbol>}{<unit>}
+\NewDocumentCommand \NewChemState { omO{}mm }
+ {
+ \bool_set_false:N \l__chemmacros_renewstate_bool
+ \bool_set_true:N \l__chemmacros_state_overwrite_error_bool
+ \__chemmacros_setnewstate_reset:
+ \IfNoValueTF { #1 }
+ { \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
+ }
+ }
+% \DeclareChemState{<name>}[<keyval>]{<symbol>}{<unit>}
+\NewDocumentCommand \DeclareChemState { omO{}mm }
+ {
+ \bool_set_false:N \l__chemmacros_renewstate_bool
+ \bool_set_false:N \l__chemmacros_state_overwrite_error_bool
+ \__chemmacros_setnewstate_reset:
+ \IfNoValueTF { #1 }
+ { \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
+ }
+ }
+% \RenewChemState{<name>}[<keyval>]{<symbol>}{<unit>}
+\NewDocumentCommand \RenewChemState { omO{}mm }
+ {
+ \bool_set_true:N \l__chemmacros_renewstate_bool
+ \bool_set_true:N \l__chemmacros_state_overwrite_error_bool
+ \__chemmacros_setnewstate_reset:
+ \IfNoValueTF { #1 }
+ { \chemmacros_define_state:nnnn { #3 } { #2 } { #4 } { #5 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \chemmacros_define_state:nnnn { #1#3 } { #2 } { #4 } { #5 }
+ }
+ }
+% TODO
+\cs_set_protected:Npn \setnewstate
+ {
+ \msg_warning:nnnn { chemmacros } { command-deprecated }
+ { \setnewstate } { \NewChemState }
+ \NewChemState
+ }
+\cs_set_protected:Npn \renewstate
+ {
+ \msg_warning:nnnn { chemmacros } { command-deprecated }
+ { \renewstate } { \RenewChemState }
+ \RenewChemState
+ }
+
+\cs_new_protected:Npn \__chemmacros_setnewstate_reset:
+ {
+ \tl_set:Nn \l__chemmacros_thermod_subscript_left_default_tl { true }
+ \tl_clear:N \l__chemmacros_thermod_subscript_default_tl
+ \tl_set:Nn \l__chemmacros_thermod_exponent_default_tl { \standardstate }
+ \tl_set:Nn \l__chemmacros_thermod_delta_default_tl { \changestate }
+ }
+
+\cs_new_protected:Npn \chemmacros_define_state:nnnn #1#2#3#4
+ {
+ \keys_set:nn { chemmacros / setnewstate } { #1 }
+ \chemmacros_if_is_cs:nTF { #2 }
+ { \__chemmacros_set_state:xnn { \cs_to_str:N #2 } { #3 } { #4 } }
+ {
+ \msg_warning:nn { chemmacros } { state-syntax }
+ \__chemmacros_set_state:nnn { #2 } { #3 } { #4 }
+ }
+ }
+
+\cs_new_protected:Npn \__chemmacros_set_state:nnn #1#2#3
+ {
+ \bool_if:NT \l__chemmacros_state_overwrite_error_bool
+ {
+ \bool_if:NTF \l__chemmacros_renewstate_bool
+ {
+ \cs_if_exist:cF { #1 }
+ { \msg_error:nnx { chemmacros } { nenew-state } { #1 } }
+ }
+ {
+ \cs_if_exist:cT { #1 }
+ { \msg_error:nnx { chemmacros } { new-state } { #1 } }
+ }
+ }
+ \cs_undefine:c { chemmacros_ #1 _reset: }
+ \cs_undefine:c { c__chemmacros_ #1 _subscript_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _exponent_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _delta_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _left_tl }
+ \cs_undefine:c { c__chemmacros_ #1 _unit_tl }
+ \cs_undefine:c { #1 }
+ \cs_undefine:c { #1 _aux_i:n }
+ \cs_undefine:c { #1 _aux_ii:n }
+ \cs_undefine:c { #1 _aux_iii:n }
+ \group_begin:
+ \tl_const:cV
+ { c__chemmacros_ #1 _subscript_tl }
+ \l__chemmacros_thermod_subscript_default_tl
+ \tl_const:cV
+ { c__chemmacros_ #1 _exponent_tl }
+ \l__chemmacros_thermod_exponent_default_tl
+ \tl_const:cV
+ { c__chemmacros_ #1 _delta_tl }
+ \l__chemmacros_thermod_delta_default_tl
+ \tl_const:cV
+ { c__chemmacros_ #1 _left_tl }
+ \l__chemmacros_thermod_subscript_left_default_tl
+ \tl_const:cn
+ { c__chemmacros_ #1 _unit_tl }
+ { #3 }
+ \cs_new_protected:cpn {chemmacros_ #1 _reset: }
+ {
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_subscript_tl
+ { c__chemmacros_ #1 _subscript_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_exponent_tl
+ { c__chemmacros_ #1 _exponent_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_delta_tl
+ { c__chemmacros_ #1 _delta_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_subscript_left_tl
+ { c__chemmacros_ #1 _left_tl }
+ \tl_set_eq:Nc
+ \l__chemmacros_thermod_unit_tl
+ { c__chemmacros_ #1 _unit_tl }
+ }
+ \cs_new_protected:cpn { #1 }
+ {
+ \use:c {chemmacros_ #1 _reset: }
+ \peek_meaning:NTF [
+ { \tl_use:c { #1 _aux_i:n } }
+ {
+ \peek_meaning:NTF (
+ { \tl_use:c { #1 _aux_ii:n } }
+ { \tl_use:c { #1 _aux_iii:n } }
+ }
+ }
+ \cs_new_protected:cpn { #1 _aux_i:n } [##1]
+ {
+ \keys_set:nn { chemmacros / State } { ##1 }
+ \peek_meaning:NTF (
+ { \tl_use:c { #1 _aux_ii:n } }
+ { \tl_use:c { #1 _aux_iii:n } }
+ }
+ \cs_new_protected:cpn { #1 _aux_ii:n } (##1)
+ {
+ \tl_set:Nn \l__chemmacros_thermod_subscript_tl { ##1 }
+ \tl_use:c { #1 _aux_iii:n }
+ }
+ \cs_new_protected:cpn { #1 _aux_iii:n } ##1
+ {
+ \ensuremath
+ {
+ \tl_if_eq:VnTF
+ \l__chemmacros_thermod_subscript_left_tl { true }
+ {
+ \chemmacros_state:xnV
+ {
+ subscript-left = true ,
+ exponent =
+ { \exp_not:V \l__chemmacros_thermod_exponent_tl } ,
+ delta =
+ { \exp_not:V \l__chemmacros_thermod_delta_tl }
+ }
+ { #2 }
+ }
+ {
+ \chemmacros_state:xnV
+ {
+ subscript-left = false ,
+ exponent =
+ { \exp_not:V \l__chemmacros_thermod_exponent_tl } ,
+ delta =
+ { \exp_not:V \l__chemmacros_thermod_delta_tl }
+ }
+ { #2 }
+ }
+ \l__chemmacros_thermod_subscript_tl
+ =
+ \exp_args:NnV \SI { ##1 } \l__chemmacros_thermod_unit_tl
+ }
+ }
+ \group_end:
+ \ignorespaces
+ }
+\cs_generate_variant:Nn \__chemmacros_set_state:nnn { x }
+
+% predefined:
+\NewChemState \Enthalpy {H} {\kilo\joule\per\mole}
+\NewChemState \Entropy [ delta=false, subscript-left=false ]
+ {S} {\joule\per\kelvin\per\mole}
+\NewChemState \Gibbs {G} {\kilo\joule\per\mole}
+
+% --------------------------------------------------------------------------
+% Newman projections
+\fp_new:N \l__chemmacros_newman_rel_angle_fp
+\fp_zero:N \l__chemmacros_newman_rel_angle_fp
+\fp_new:N \l__chemmacros_newman_tmp_angle_fp
+\fp_new:N \l__chemmacros_newman_abs_angle_fp
+\fp_zero:N \l__chemmacros_newman_abs_angle_fp
+\fp_new:N \l__chemmacros_newman_scale_fp
+\fp_set:Nn \l__chemmacros_newman_scale_fp { 1 }
+\fp_new:N \l__chemmacros_newman_x_fp
+\fp_new:N \l__chemmacros_newman_y_fp
+
+\tl_new:N \l__chemmacros_newman_tikz_ring_tl
+\tl_new:N \l__chemmacros_newman_tikz_front_tl
+\tl_new:N \l__chemmacros_newman_tikz_back_tl
+
+\bool_new:N \l__chemmacros_newman_tikz_back_bool
+
+\keys_define:nn { chemmacros / newman }
+ {
+ ring .tl_set:N = \l__chemmacros_newman_tikz_ring_tl ,
+ atoms .tl_set:N = \l__chemmacros_newman_tikz_front_tl ,
+ back-atoms .code:n =
+ {
+ \bool_set_true:N \l__chemmacros_newman_tikz_back_bool
+ \tl_set:Nn \l__chemmacros_newman_tikz_back_tl { #1 }
+ } ,
+ scale .fp_set:N = \l__chemmacros_newman_scale_fp ,
+ scale .default:n = 1 ,
+ angle .fp_set:N = \l__chemmacros_newman_abs_angle_fp ,
+ angle .default:n = 0
+ }
+
+% \newman[<keyval>](<angle>){<1>,<2>,<3>,<4>,<5>,<6>}
+\NewDocumentCommand \newman { o d() > { \SplitArgument { 5 } { , } } m }
+ {
+ \group_begin:
+ \IfNoValueF { #1 } { \keys_set:nn { chemmacros / newman } { #1 } }
+ \IfNoValueTF { #2 }
+ { \chemmacros_newman_atoms:nnnnnnn { } #3 }
+ { \chemmacros_newman_atoms:nnnnnnn { #2 } #3 }
+ \group_end:
+ }
+
+% place atoms:
+% #1: angle
+% #2 - #7: atoms
+\cs_new_protected:Npn \chemmacros_newman_atoms:nnnnnnn #1#2#3#4#5#6#7
+ {
+ \tl_if_blank:nTF { #1 }
+ {
+ \fp_set_eq:NN
+ \l__chemmacros_newman_rel_angle_fp
+ \l__chemmacros_newman_abs_angle_fp
+ }
+ { \fp_set:Nn \l__chemmacros_newman_rel_angle_fp { #1 } }
+ \chemmacros_tikz_picture:xn
+ {
+ scale = \fp_to_tl:N \l__chemmacros_newman_scale_fp ,
+ chemmacros_newman_atom_front / .style =
+ {
+ inner~sep=0pt,
+ outer~sep=0pt,
+ \tl_use:N \l__chemmacros_newman_tikz_front_tl
+ },
+ chemmacros_newman_atom_back / .style =
+ {
+ inner~sep=0pt,
+ outer~sep=0pt,
+ \bool_if:NTF \l__chemmacros_newman_tikz_back_bool
+ { \tl_use:N \l__chemmacros_newman_tikz_back_tl }
+ { \tl_use:N \l__chemmacros_newman_tikz_front_tl }
+ }
+ }
+ {
+ \chemmacros_tikz_draw:f
+ { \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
+ (0pt,0pt) circle (\fp_to_dim:N \l__chemmacros_newman_scale_fp * 15) ;
+ \chemmacros_newman_back_node:nn
+ { 30 }
+ { \IfNoValueF { #6 } { #6 } }
+ \chemmacros_newman_back_node:nf
+ { 150 }
+ { \IfNoValueF { #7 } { #7 } }
+ \chemmacros_newman_back_node:nf
+ { 270 }
+ { \IfNoValueF { #5 } { #5 } }
+ \chemmacros_newman_front_node:nf
+ { 90 }
+ { \IfNoValueF { #2 } { #2 } }
+ \chemmacros_newman_front_node:nf
+ { 210 }
+ { \IfNoValueF { #3 } { #3 } }
+ \chemmacros_newman_front_node:nf
+ { 330 }
+ { \IfNoValueF { #4 } { #4 } }
+ }
+ }
+
+% provide cartesian coordiantes from polar coordinates
+% #1: fp variable for x
+% #2: fp variable for y
+% #3: angle
+% #4: radius
+\cs_new_protected:Npn \chemmacros_polar_to_cartesian:NNnn #1#2#3#4
+ {
+ \fp_set:Nn #1 { #4 * cos( #3 / 180 * pi ) }% x
+ \fp_set:Nn #2 { #4 * sin( #3 / 180 * pi ) }% y
+ }
+
+% place back nodes
+\cs_new_protected:Npn \chemmacros_newman_back_node:nn #1#2
+ {
+ \group_begin:
+ \fp_add:Nn \l__chemmacros_newman_rel_angle_fp { #1 }
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { \l__chemmacros_newman_rel_angle_fp }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_draw:f
+ { \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
+ (
+ 15 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 15 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ --
+ (
+ 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ ) ;
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { \l__chemmacros_newman_rel_angle_fp }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_node:f
+ {
+ chemmacros_newman_atom_back,
+ anchor = -180 + \fp_to_int:N \l__chemmacros_newman_rel_angle_fp
+ }
+ at
+ (
+ 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ { #2 } ;
+ \group_end:
+ }
+\cs_generate_variant:Nn \chemmacros_newman_back_node:nn { nf }
+
+% place front nodes:
+\cs_new_protected:Npn \chemmacros_newman_front_node:nn #1#2
+ {
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { #1 }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_draw:f
+ { \tl_use:N \l__chemmacros_newman_tikz_ring_tl }
+ (0pt,0pt) -- ++
+ (
+ 30 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 30 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ ) ;
+ \chemmacros_polar_to_cartesian:NNnn
+ \l__chemmacros_newman_x_fp
+ \l__chemmacros_newman_y_fp
+ { #1 }
+ { \l__chemmacros_newman_scale_fp }
+ \chemmacros_tikz_node:f
+ { chemmacros_newman_atom_front, anchor = -180 + #1 }
+ at
+ (
+ 31 * \fp_to_dim:N \l__chemmacros_newman_x_fp ,
+ 31 * \fp_to_dim:N \l__chemmacros_newman_y_fp
+ )
+ { #2 } ;
+ }
+\cs_generate_variant:Nn \chemmacros_newman_front_node:nn { nf }
+
+% --------------------------------------------------------------------------
+% \orbital[<keyval>]{<type>}
+% variables:
+\bool_new:N \l__chemmacros_orbital_type_s_bool
+\bool_new:N \l__chemmacros_orbital_type_p_bool
+\bool_new:N \l__chemmacros_orbital_type_sp_bool
+\bool_new:N \l__chemmacros_orbital_type_sptwo_bool
+\bool_new:N \l__chemmacros_orbital_type_spthree_bool
+\bool_new:N \l__chemmacros_orbital_s_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_s_phase_bool
+\bool_new:N \l__chemmacros_orbital_p_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_p_phase_bool
+\bool_new:N \l__chemmacros_orbital_sp_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_sp_phase_bool
+\bool_new:N \l__chemmacros_orbital_sptwo_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool
+\bool_new:N \l__chemmacros_orbital_spthree_phase_bool
+\bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool
+\bool_new:N \l__chemmacros_orbital_p_half_bool
+\bool_new:N \l__chemmacros_orbital_overlay_bool
+\bool_new:N \l__chemmacros_orbital_opacity_bool
+
+\tl_new:N \l__chemmacros_orbital_s_color_tl
+\tl_set:Nn \l__chemmacros_orbital_s_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_s_phase_color_tl
+\tl_new:N \l__chemmacros_orbital_p_color_tl
+\tl_set:Nn \l__chemmacros_orbital_p_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_p_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_p_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sp_color_tl
+\tl_set:Nn \l__chemmacros_orbital_sp_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_sp_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sp_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sptwo_color_tl
+\tl_set:Nn \l__chemmacros_orbital_sptwo_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_sptwo_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_sptwo_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_spthree_color_tl
+\tl_set:Nn \l__chemmacros_orbital_spthree_color_tl { black }
+\tl_new:N \l__chemmacros_orbital_spthree_pphase_color_tl
+\tl_new:N \l__chemmacros_orbital_spthree_mphase_color_tl
+\tl_new:N \l__chemmacros_orbital_s_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_s_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_p_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_p_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_sp_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_sp_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_sptwo_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_sptwo_scale_tl { 1 }
+\tl_new:N \l__chemmacros_orbital_spthree_scale_tl
+\tl_set:Nn \l__chemmacros_orbital_spthree_scale_tl { 1 }
+
+\fp_new:N \l__chemmacros_orbital_angle_fp
+\fp_set:Nn \l__chemmacros_orbital_angle_fp { 90 }
+\fp_new:N \l__chemmacros_orbital_opacity_fp
+\fp_set:Nn \l__chemmacros_orbital_opacity_fp { 0.5 }
+
+\cs_new:Npn \__chemmacros_orbital_options:
+ {
+ \__chemmacros_orbital_overlay: , \__chemmacros_orbital_opacity: ,
+ inner~sep=0 , outer~sep=0 , line~width=.2pt ,
+ rotate = { \fp_use:N \l__chemmacros_orbital_angle_fp - 90 } ,
+ baseline ,
+ minimum~size = 0
+ }
+
+\cs_new:Npn \__chemmacros_orbital_overlay:
+ { \bool_if:NT \l__chemmacros_orbital_overlay_bool { overlay } }
+
+\cs_new:Npn \__chemmacros_orbital_opacity:
+ {
+ \bool_if:NT \l__chemmacros_orbital_opacity_bool
+ { opacity = { \fp_use:N \l__chemmacros_orbital_opacity_fp } }
+ }
+
+% --------------------------------------------------------------------------
+% s-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_s:
+ {
+ \bool_set_true:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / s }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_s_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_s_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_s_scale_tl ,
+ color .tl_set:N = \l__chemmacros_orbital_s_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_s_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / s } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_s_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_s_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_s_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_s_color_tl ! 90 }
+ }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_s_phase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn{ \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shade:f
+ { ball~color = \l__chemmacros_orbital_s_phase_color_tl }
+ (0pt,0pt) circle (\l__chemmacros_orbital_s_scale_tl * .6em) ;
+ }
+ }
+
+% --------------------------------------------------------------------------
+% p-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_p:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / p }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_p_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_p_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_p_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_p_color_tl ,
+ half .bool_set:N = \l__chemmacros_orbital_p_half_bool ,
+ half .default:n = true
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_p_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / p } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_p_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_p_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_p_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_p_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_p_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_p_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_p_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_p_scale_tl * 2em ,
+ \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_p_scale_tl * 2em ,
+ \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \bool_if:NF \l__chemmacros_orbital_p_half_bool
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_p_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_p_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_p_scale_tl * 2em ,
+ - \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_p_scale_tl * 2em ,
+ - \l__chemmacros_orbital_p_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_sp:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / sp }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_sp_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_sp_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_sp_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_sp_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_sp_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / sp } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_sp_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sp_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sp_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sp_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sp_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sp_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sp_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sp_scale_tl * 2em ,
+ \l__chemmacros_orbital_sp_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sp_scale_tl * 2em ,
+ \l__chemmacros_orbital_sp_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sp_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sp_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sp_scale_tl * .6em ,
+ - \l__chemmacros_orbital_sp_scale_tl * .6em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sp_scale_tl * .6em ,
+ - \l__chemmacros_orbital_sp_scale_tl * .6em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp2-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_sptwo:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / sp2 }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_sptwo_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_sptwo_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_sptwo_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_sptwo_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_sptwo_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / sp2 } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_sptwo_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_sptwo_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_sptwo_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_sptwo_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sptwo_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sptwo_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em ,
+ \l__chemmacros_orbital_sptwo_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_sptwo_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_sptwo_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_sptwo_scale_tl * .8em ,
+ - \l__chemmacros_orbital_sptwo_scale_tl * .8em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% sp3-orbitals
+\cs_new_protected:Npn \__chemmacros_orbital_type_spthree:
+ {
+ \bool_set_false:N \l__chemmacros_orbital_type_s_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_p_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sp_bool
+ \bool_set_false:N \l__chemmacros_orbital_type_sptwo_bool
+ \bool_set_true:N \l__chemmacros_orbital_type_spthree_bool
+ }
+
+\keys_define:nn { chemmacros / orbital / sp3 }
+ {
+ phase .choice: ,
+ phase / + .code:n =
+ { \bool_set_true:N \l__chemmacros_orbital_spthree_phase_bool } ,
+ phase / - .code:n =
+ { \bool_set_false:N \l__chemmacros_orbital_spthree_phase_bool } ,
+ scale .tl_set:N = \l__chemmacros_orbital_spthree_scale_tl ,
+ angle .fp_set:N = \l__chemmacros_orbital_angle_fp ,
+ color .tl_set:N = \l__chemmacros_orbital_spthree_color_tl
+ }
+
+\cs_new_protected:Npn \__chemmacros_orbital_spthree_draw:n #1
+ {
+ \keys_set:nn { chemmacros / orbital / sp3 } { #1 }
+ \bool_if:NTF \l__chemmacros_orbital_spthree_phase_bool
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { black ! 5 }
+
+ }
+ {
+ \tl_if_in:NnTF \l__chemmacros_orbital_spthree_color_tl { ! }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl }
+ }
+ {
+ \tl_set:Nn \l__chemmacros_orbital_spthree_mphase_color_tl
+ { \tl_use:N \l__chemmacros_orbital_spthree_color_tl ! 90 }
+ }
+ \tl_set:Nn \l__chemmacros_orbital_spthree_pphase_color_tl
+ { black ! 5 }
+ }
+ \chemmacros_tikz_picture:xn { \__chemmacros_orbital_options: }
+ {
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_spthree_pphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_spthree_pphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_spthree_scale_tl * 2em ,
+ \l__chemmacros_orbital_spthree_scale_tl * 2em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_spthree_scale_tl * 2em ,
+ \l__chemmacros_orbital_spthree_scale_tl * 2em
+ )
+ .. (0pt,0pt);
+ \chemmacros_tikz_shadedraw:f
+ {
+ draw = \l__chemmacros_orbital_spthree_mphase_color_tl ,
+ ball~color = \l__chemmacros_orbital_spthree_mphase_color_tl
+ }
+ (0pt,0pt) .. controls ++
+ (
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em ,
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em
+ )
+ and ++
+ (
+ \l__chemmacros_orbital_spthree_scale_tl * 1em ,
+ - \l__chemmacros_orbital_spthree_scale_tl * 1em
+ )
+ .. (0pt,0pt);
+ }
+ }
+
+% --------------------------------------------------------------------------
+% main command
+\keys_define:nn { chemmacros / orbital }
+ {
+ overlay .bool_set:N = \l__chemmacros_orbital_overlay_bool ,
+ overlay .default:n = true ,
+ opacity .code:n =
+ {
+ \fp_compare:nTF { #1 = 1 }
+ { \bool_set_false:N \l__chemmacros_orbital_opacity_bool }
+ { \bool_set_true:N \l__chemmacros_orbital_opacity_bool }
+ \fp_set:Nn \l__chemmacros_orbital_opacity_fp { #1 }
+ }
+ }
+
+\keys_define:nn { chemmacros / orbital / type }
+ {
+ s .code:n = { \__chemmacros_orbital_type_s: } ,
+ p .code:n = { \__chemmacros_orbital_type_p: } ,
+ sp .code:n = { \__chemmacros_orbital_type_sp: } ,
+ sp2 .code:n = { \__chemmacros_orbital_type_sptwo: } ,
+ sp3 .code:n = { \__chemmacros_orbital_type_spthree: }
+ }
+
+\cs_new_protected:Npn \chemmacros_orbital:n #1
+ {
+ \bool_if:NT \l__chemmacros_orbital_type_s_bool
+ { \__chemmacros_orbital_s_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_p_bool
+ { \__chemmacros_orbital_p_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_sp_bool
+ { \__chemmacros_orbital_sp_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_sptwo_bool
+ { \__chemmacros_orbital_sptwo_draw:n { #1 } }
+ \bool_if:NT \l__chemmacros_orbital_type_spthree_bool
+ { \__chemmacros_orbital_spthree_draw:n { #1 } }
+ }
+
+\NewDocumentCommand \orbital { o m }
+ {
+ \group_begin:
+ \keys_set:nn { chemmacros / orbital / type } { #2 }
+ \IfNoValueTF { #1 }
+ { \chemmacros_orbital:n { } }
+ { \chemmacros_orbital:n { #1 } }
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------
+% arrow tips for electron movement
+\dim_new:N \l__chemmacros_el_length_dim
+
+% full tip for pairs
+\pgfarrowsdeclare { el } { el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { .3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto
+ { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { -.3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip on the left
+\pgfarrowsdeclare { left~el } { left~el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { .3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% half tip in the right
+\pgfarrowsdeclare { right~el } { right~el }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfarrowsleftextend { -\l__chemmacros_el_length_dim }
+ \pgfarrowsrightextend { .5\pgflinewidth }
+ }
+ {
+ \dim_set:Nn \l__chemmacros_el_length_dim
+ { 2.5pt + 2.5\pgflinewidth }
+ \pgfsetdash {} { 0pt }
+ \pgfsetroundjoin
+ \pgfsetroundcap
+ \pgfpathmoveto { \pgfpoint { 0pt } { 0pt } }
+ \pgfpathlineto
+ {
+ \pgfpoint
+ { -\l__chemmacros_el_length_dim }
+ { -.3\l__chemmacros_el_length_dim }
+ }
+ \pgfpathlineto { \pgfpoint { -.5\l__chemmacros_el_length_dim } { 0pt } }
+ \pgfpathlineto { \pgfpoint { 0pt } { 0pt } }
+ \pgfusepathqfillstroke
+ }
+
+% --------------------------------------------------------------------------
+% setup
+\NewDocumentCommand \chemsetup { o m }
+ {
+ \IfNoValueTF { #1 }
+ { \keys_set:nn { chemmacros } { #2 } }
+ {
+ \tl_if_eq:nnTF { #1 } { chemformula }
+ { \setchemformula { #2 } }
+ { \keys_set:nn { chemmacros / #1 } { #2 } }
+ }
+ \ignorespaces
+ }
+
+
+% --------------------------------------------------------------------------
+% hyperref support
+% ?? unsure about adding IUPAC commands
+\AfterPackage* { hyperref }
+ {
+ \pdfstringdefDisableCommands
+ {
+ % \cs_set:Npn \- { - } % maybe not a good idea...
+ \cs_set:Npn \| { }
+ \cs_set:Npn \pH { pH }
+ \cs_set:Npn \pOH { pOH }
+ \cs_set:Npn \iupac #1 { #1 }
+ \cs_set:Npn \cip #1 { (#1) }
+ \cs_set:Npn \cis { cis }
+ \cs_set:Npn \trans { trans }
+ \cs_set:Npn \tert { tert }
+ \cs_set:Npn \ortho { o }
+ \cs_set:Npn \meta { m }
+ \cs_set:Npn \para { p }
+ \cs_set:Npn \syn { syn }
+ \cs_set:Npn \anti { anti }
+ }
+ }
+
+% --------------------------------------------------------------------------
+% language support -- provided through `translations'
+% equilibrium constants:
+\DeclareTranslationFallback {K-acid} {\mathrm{a}}
+\DeclareTranslation{German} {K-acid} {\mathrm{s}}
+\DeclareTranslation{Dutch} {K-acid} {\mathrm{z}}
+
+\DeclareTranslationFallback {K-base} {\mathrm{b}}
+
+\DeclareTranslationFallback {K-water} {\mathrm{w}}
+
+% phases:
+\DeclareTranslation{German}{phase-sld}{ f }
+\DeclareTranslation{German}{phase-lqd}{ f{}l }
+% list of reactions:
+\DeclareTranslationFallback {list-of-reactions} { List~ of~ reactions }
+\DeclareTranslation{English} {list-of-reactions} { List~ of~ reactions }
+\DeclareTranslation{German} {list-of-reactions} { Reaktionsverzeichnis }
+\DeclareTranslation{Italian} {list-of-reactions} { Elenco~ delle~ reazioni }
+\DeclareTranslation{French} {list-of-reactions} { Table~ des~ r\'eactions }
+\DeclareTranslation{Dutch} {list-of-reactions} { Lijst~ van~ reacties }
+%
+\DeclareTranslationFallback {reaction} { Reaction }
+\DeclareTranslation{English} {reaction} { Reaction }
+\DeclareTranslation{German} {reaction} { Reaktion }
+\DeclareTranslation{Italian} {reaction} { Reazione }
+\DeclareTranslation{French} {reaction} { R\'eaction }
+\DeclareTranslation{Dutch} {reaction} { Reactie }
+
+\tl_set:Nn \l__chemmacros_reaction_lorname_tl
+ { \chemmacros_translate:n {reaction} }
+\tl_set:Nn \reactionlistname
+ { \chemmacros_translate:n {list-of-reactions} }
+
+\tex_endinput:D
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros-2020-03-07.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros-2020-03-07.sty
new file mode 100644
index 00000000000..0930f27a2ce
--- /dev/null
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros-2020-03-07.sty
@@ -0,0 +1,268 @@
+% --------------------------------------------------------------------------
+% the CHEMMACROS package
+%
+% comprehensive support for typesetting chemistry documents
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% --------------------------------------------------------------------------
+% https://github.org/cgnieder/chemmacros/
+% contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011--2020 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+% --------------------------------------------------------------------------
+\RequirePackage{expl3,xparse,l3keys2e}
+\ExplSyntaxOn
+
+% --------------------------------------------------------------------------
+% package information:
+\tl_const:Nn \c_chemmacros_date_tl {2020/03/07}
+\tl_const:Nn \c_chemmacros_version_major_number_tl {5}
+\tl_const:Nn \c_chemmacros_version_minor_number_tl {11}
+\tl_const:Nn \c_chemmacros_version_subrelease_tl {}
+\tl_const:Nx \c_chemmacros_version_number_tl
+ {
+ \c_chemmacros_version_major_number_tl .
+ \c_chemmacros_version_minor_number_tl
+ }
+\tl_const:Nx \c_chemmacros_version_tl
+ {
+ \c_chemmacros_version_number_tl
+ \c_chemmacros_version_subrelease_tl
+ }
+\tl_const:Nn \c_chemmacros_info_tl
+ {comprehensive~ support~ for~ typesetting~ chemistry~ documents}
+
+\ProvidesExplPackage
+ {chemmacros}
+ {\c_chemmacros_date_tl}
+ {\c_chemmacros_version_tl}
+ {\c_chemmacros_info_tl \c_space_tl (CN)}
+
+% --------------------------------------------------------------------------
+% set compatibility
+\tl_new:N \l__chemmacros_compatibility_version_tl
+\tl_set_eq:NN \l__chemmacros_compatibility_version_tl \c_chemmacros_version_tl
+
+\keys_define:nn {chemmacros/compatibility}
+ {
+ compatibility .code:n =
+ \str_case:nnTF {#1}
+ {
+ {newest} {}
+ {latest} {}
+ }
+ {
+ \tl_set_eq:NN
+ \l__chemmacros_compatibility_version_tl
+ \c_chemmacros_version_tl
+ }
+ { \tl_set:Nn \l__chemmacros_compatibility_version_tl {#1} } ,
+ unknown .code:n =
+ \PassOptionsToPackage{\CurrentOption}{chemmacros4}
+ \PassOptionsToPackage{\CurrentOption}{chemmacros5}
+ }
+
+\ProcessKeysPackageOptions {chemmacros/compatibility}
+
+% --------------------------------------------------------------------------
+% compare version numbers
+% #1: version
+% #2: relation
+% #3: version
+% #4: true
+% #5: false
+\prg_new_conditional:Npnn \chemmacros_if_version:nnn #1#2#3 {p,T,F,TF}
+ {
+ \fp_compare:nTF
+ {
+ (
+ \chemmacros_get_major_version:n {#1} * 1e6 +
+ \chemmacros_get_minor_version:n {#1} * 1e3 +
+ 0 \chemmacros_get_subrelease:n {#1}
+ )
+ #2
+ (
+ \chemmacros_get_major_version:n {#3} * 1e6 +
+ \chemmacros_get_minor_version:n {#3} * 1e3 +
+ 0 \chemmacros_get_subrelease:n {#3}
+ )
+ }
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+\cs_generate_variant:Nn \chemmacros_if_version:nnnTF {fnf}
+
+\cs_new:Npn \__chemmacros_get_minor_version:w #1.#2.#3 \q_stop
+ {
+ \tl_if_blank:nTF {#2} {0} {
+ \tl_map_function:nN {#2} \__chemmacros_get_minor_number:n
+ }
+ }
+
+\cs_new:Npn \chemmacros_get_minor_version:n #1
+ { \__chemmacros_get_minor_version:w #1.. \q_stop }
+
+\cs_new:Npn \__chemmacros_get_minor_number:n #1
+ {
+ \str_case:nn {#1}
+ {
+ {0} {0}
+ {1} {1}
+ {2} {2}
+ {3} {3}
+ {4} {4}
+ {5} {5}
+ {6} {6}
+ {7} {7}
+ {8} {8}
+ {9} {9}
+ }
+ }
+
+\cs_new:Npn \__chemmacros_get_major_version:w #1.#2.#3 \q_stop
+ { \tl_if_blank:nTF {#1} {0} {#1} }
+
+\cs_new:Npn \chemmacros_get_major_version:n #1
+ { \__chemmacros_get_major_version:w #1.. \q_stop }
+
+\cs_new:Npn \__chemmacros_get_subrelease:w #1.#2.#3 \q_stop
+ {
+ \tl_if_blank:nTF {#2} {0} {
+ \tl_map_function:nN {#2} \__chemmacros_get_subrelease_number:n
+ }
+ }
+
+\cs_new:Npn \chemmacros_get_subrelease:n #1
+ { \__chemmacros_get_subrelease:w #1.. \q_stop }
+
+\cs_new:Npn \__chemmacros_get_subrelease_number:n #1
+ {
+ \str_case:nnF {#1}
+ {
+ {0} {}
+ {1} {}
+ {2} {}
+ {3} {}
+ {4} {}
+ {5} {}
+ {6} {}
+ {7} {}
+ {8} {}
+ {9} {}
+ }
+ { \int_from_alph:n {#1} }
+ }
+
+% check compatibility
+% #1: relation
+% #2: number
+% #3: true
+% #4: false
+\prg_new_conditional:Npnn \chemmacros_if_compatibility:nn #1#2 {p,T,F,TF}
+ {
+ \chemmacros_if_version:fnfTF
+ { \l__chemmacros_compatibility_version_tl }
+ {#1}
+ {#2}
+ { \prg_return_true: }
+ { \prg_return_false: }
+ }
+\cs_generate_variant:Nn \chemmacros_if_compatibility:nnT {nV}
+
+% user checks:
+\NewExpandableDocumentCommand \IfChemCompatibilityTF {mm+m+m}
+ { \chemmacros_if_compatibility:nnTF {#1} {#2} {#3} {#4} }
+
+\NewExpandableDocumentCommand \IfChemCompatibilityT {mm+m}
+ { \chemmacros_if_compatibility:nnT {#1} {#2} {#3} }
+
+\NewExpandableDocumentCommand \IfChemCompatibilityF {mm+m}
+ { \chemmacros_if_compatibility:nnF {#1} {#2} {#3} }
+
+% --------------------------------------------------------------------------
+% compatibility coding:
+\cs_new_protected:Npn \ChemCompatibility #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatibility:nnT {=} {#1} {#2} }
+
+\cs_new_protected:Npn \ChemCompatibilityFrom #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatibility:nnT {>=} {#1} {#2} }
+
+\cs_new_protected:Npn \ChemCompatibilityTo #1#2 \EndChemCompatibility
+ { \chemmacros_if_compatibility:nnT {<} {#1} {#2} }
+
+\cs_new_protected:Npn \ChemCompatibilityBetween #1#2#3 \EndChemCompatibility
+ {
+ \bool_lazy_and:nnT
+ { \chemmacros_if_compatibility_p:nn {>=} {#1} }
+ { \chemmacros_if_compatibility_p:nn {<} {#2} }
+ {#3}
+ }
+
+% --------------------------------------------------------------------------
+% messages:
+\msg_new:nnn {chemmacros} {too-low-compatibility}
+ {
+ Compatibility~ for~ versions~ below~ v4.7~ is~ not~ supported!~ You~
+ requested~ version~ v #1.~ Loading~ v4.7~ instead.
+ }
+
+\msg_new:nnn {chemmacros} {too-high-compatibility}
+ {
+ You~ requested~ compatibility~ mode~ v #1~ while~ the~ current~ version~
+ of~ chemmacros~ is~ v \c_chemmacros_version_tl .~ Falling~ back~
+ to~ v \c_chemmacros_version_number_tl !
+ }
+
+\msg_new:nnn {chemmacros} {low-compatibility}
+ {
+ You~ requested~ compatibility~ mode~ v #1~ while~ the~ current~ version~
+ of~ chemmacros~ is~ v \c_chemmacros_version_tl .~ Not~ all~ features~
+ or~ fixes~ will~ be~ available!
+ }
+
+% --------------------------------------------------------------------------
+% let's see that the max number is the newest (=current) version
+\chemmacros_if_compatibility:nnT {>} { \c_chemmacros_version_tl }
+ {
+ \tl_set_eq:NN
+ \l__chemmacros_compatibility_version_tl
+ \c_chemmacros_version_tl
+ }
+
+% --------------------------------------------------------------------------
+% compatibility too low:
+\chemmacros_if_compatibility:nnT {<} {4.7}
+ {
+ \msg_warning:nnx {chemmacros} {too-low-compatibility}
+ { \l__chemmacros_compatibility_version_tl }
+ }
+
+% not the newest version:
+\chemmacros_if_compatibility:nnT {<} { \c_chemmacros_version_tl }
+ {
+ \msg_warning:nnx {chemmacros} {low-compatibility}
+ { \l__chemmacros_compatibility_version_tl }
+ }
+
+% --------------------------------------------------------------------------
+\chemmacros_if_compatibility:nnTF {<} {5.0}
+ { \RequirePackage{chemmacros4} }
+ { \RequirePackage{chemmacros5} }
+
+\file_input_stop:
diff --git a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
index f9b0bf50cde..64f237e629d 100644
--- a/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
+++ b/Master/texmf-dist/tex/latex/chemmacros/chemmacros.sty
@@ -1,5 +1,5 @@
% --------------------------------------------------------------------------
-% the CHEMMACROS package v6.2 2022/03/05
+% the CHEMMACROS package v6.2a 2022/03/12
%
% comprehensive support for typesetting chemistry documents
%
@@ -34,10 +34,10 @@
% --------------------------------------------------------------------------
% package information:
-\tl_const:Nn \c_chemmacros_date_tl {2022/03/05}
+\tl_const:Nn \c_chemmacros_date_tl {2022/03/11}
\tl_const:Nn \c_chemmacros_version_major_number_tl {6}
\tl_const:Nn \c_chemmacros_version_minor_number_tl {2}
-\tl_const:Nn \c_chemmacros_version_subrelease_tl {}
+\tl_const:Nn \c_chemmacros_version_subrelease_tl {a}
\tl_const:Nx \c_chemmacros_version_number_tl
{
\c_chemmacros_version_major_number_tl .
@@ -1708,9 +1708,9 @@
{ { \ensuremath { \chemmacros_standardstate: } } }
\cs_new_protected:Npn \chemmacros_standardstate:
- { \mathpalette \chemmacros_standardstate_aux: \circ }
+ { \mathpalette \__chemmacros_standardstate: \circ }
-\cs_new_protected:Npn \chemmacros_standardstate_aux: #1#2
+\cs_new_protected:Npn \__chemmacros_standardstate: #1#2
{
\ooalign
{
@@ -3959,9 +3959,10 @@
% --------------------------------------------------------------------------
\ChemModuleEnd
-\ChemModule{reactions}{2022/02/05 reaction environments}
+\ChemModule{reactions}{2022/03/11 reaction environments}
\newcounter {reaction}
+
\hook_gput_code:nnn {package/hyperref/after} {chemmacros}
{
\cs_if_exist:NTF \chapter
@@ -4118,10 +4119,11 @@
{
\bool_if:NT \l__chemmacros_reactions_counter_bool
{
+ \chemmacros_patch_cmd:Nnn \thereaction {reaction} {equation}
\cs_set_eq:NN \r@equation \r@reaction
\cs_set_eq:NN \p@equation \p@reaction
\cs_set_eq:NN \c@equation \c@reaction
- \chemmacros_patch_cmd:Nnn \thereaction {reaction} {equation}
+ \cs_set_eq:NN \theequation \thereaction
\chemmacros_if_package_loaded:nT {cleveref}
{ \crefalias {equation} {reaction} }
% this only works if nobody steps counters inside reactions:
generated by cgit v1.2.3 (git 2.39.1) at 2024-12-25 01:56:48 +0000